All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-307.259510
Energy at 298.15K	-307.271028
HF Energy	-307.259510
Nuclear repulsion energy	246.510617

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3688	3618	0.00
2	Ag	2969	2912	0.00
3	Ag	2884	2829	0.00
4	Ag	1490	1462	0.00
5	Ag	1452	1424	0.00
6	Ag	1434	1406	0.00
7	Ag	1346	1320	0.00
8	Ag	1241	1218	0.00
9	Ag	1128	1107	0.00
10	Ag	1073	1053	0.00
11	Ag	1041	1021	0.00
12	Ag	358	351	0.00
13	Ag	333	327	0.00
14	Au	3032	2974	52.92
15	Au	2910	2855	118.53
16	Au	1276	1252	4.24
17	Au	1182	1159	2.13
18	Au	915	897	2.52
19	Au	749	735	1.17
20	Au	296	290	265.29
21	Au	93	92	15.00
22	Au	81	80	1.84
23	Bg	3010	2953	0.00
24	Bg	2910	2855	0.00
25	Bg	1264	1240	0.00
26	Bg	1246	1222	0.00
27	Bg	1150	1129	0.00
28	Bg	795	780	0.00
29	Bg	293	287	0.00
30	Bg	155	153	0.00
31	Bu	3688	3618	31.34
32	Bu	2978	2922	48.65
33	Bu	2884	2829	122.61
34	Bu	1494	1466	10.55
35	Bu	1461	1433	4.85
36	Bu	1429	1401	12.70
37	Bu	1265	1241	142.91
38	Bu	1179	1157	5.27
39	Bu	1106	1085	195.45
40	Bu	1019	999	12.96
41	Bu	518	508	39.39
42	Bu	134	131	5.80
1	Ag	3693	3622	0.00
2	Ag	2969	2913	0.00
3	Ag	2883	2828	0.00
4	Ag	1491	1462	0.00
5	Ag	1452	1424	0.00
6	Ag	1434	1407	0.00
7	Ag	1346	1320	0.00
8	Ag	1241	1217	0.00
9	Ag	1129	1108	0.00
10	Ag	1073	1053	0.00
11	Ag	1041	1021	0.00
12	Ag	358	351	0.00
13	Ag	333	326	0.00
14	Au	3032	2974	52.87
15	Au	2909	2854	119.03
16	Au	1276	1252	4.24
17	Au	1182	1159	2.12
18	Au	914	897	2.49
19	Au	749	735	1.19
20	Au	287	282	263.71
21	Au	91	89	16.70
22	Au	81	79	2.16
23	Bg	3010	2953	0.00
24	Bg	2909	2854	0.00
25	Bg	1264	1240	0.00
26	Bg	1246	1222	0.00
27	Bg	1150	1128	0.00
28	Bg	795	780	0.00
29	Bg	284	279	0.00
30	Bg	155	152	0.00
31	Bu	3692	3622	31.57
32	Bu	2979	2922	48.66
33	Bu	2884	2829	123.09
34	Bu	1494	1466	10.67
35	Bu	1461	1434	4.85
36	Bu	1429	1401	13.00
37	Bu	1264	1240	142.01
38	Bu	1179	1157	5.28
39	Bu	1106	1085	195.74
40	Bu	1019	999	13.63
41	Bu	518	508	39.45
42	Bu	133	131	5.85

Unscaled Zero Point Vibrational Energy (zpe) 60940.3 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 59782.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-31G*

A	B	C
0.57623	0.03913	0.03769

See section I.F.4 to change rotational constant units

Geometric Data calculated at SVWN/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.489	2.620	0.000
O2	-1.489	-2.620	0.000
C3	1.489	1.217	0.000
C4	-1.489	-1.217	0.000
C5	0.060	0.752	0.000
C6	-0.060	-0.752	0.000
H7	2.418	2.921	0.000
H8	-2.418	-2.921	0.000
H9	-0.446	1.184	0.886
H10	-0.446	1.184	-0.886
H11	0.446	-1.184	0.886
H12	0.446	-1.184	-0.886
H13	-2.008	-0.797	-0.894
H14	-2.008	-0.797	0.894
H15	2.008	0.797	-0.894
H16	2.008	0.797	0.894
O1	1.489	2.620	0.000
O2	-1.489	-2.620	0.000
C3	1.489	1.217	0.000
C4	-1.489	-1.217	0.000
C5	0.060	0.752	0.000
C6	-0.060	-0.752	0.000
H7	2.417	2.922	0.000
H8	-2.417	-2.922	0.000
H9	-0.446	1.184	0.886
H10	-0.446	1.184	-0.886
H11	0.446	-1.184	0.886
H12	0.446	-1.184	-0.886
H13	-2.008	-0.797	-0.894
H14	-2.008	-0.797	0.894
H15	2.008	0.797	-0.894
H16	2.008	0.797	0.894

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	O17	O18	C19	C20	C21	C22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
O1		6.0281	1.4036	4.8576	2.3523	3.7115	0.9763	6.7807	2.5681	2.5681	4.0428	4.0428	4.9706	4.9706	2.0957	2.0957	0.0003	6.0279	1.4033	4.8577	2.3523	3.7115	0.9757	6.7811	2.5682	2.5682	4.0427	4.0427	4.9704	4.9704	2.0958	2.0958
O2	6.0281		4.8576	1.4036	3.7115	2.3523	6.7807	0.9763	4.0428	4.0428	2.5681	2.5681	2.0957	2.0957	4.9706	4.9706	6.0279	0.0003	4.8577	1.4033	3.7115	2.3523	6.7811	0.9757	4.0427	4.0427	2.5682	2.5682	2.0958	2.0958	4.9704	4.9704
C3	1.4036	4.8576		3.8463	1.5033	2.5054	1.9412	5.6914	2.1289	2.1289	2.7632	2.7632	4.1332	4.1332	1.1152	1.1152	1.4036	4.8574	0.0004	3.8464	1.5032	2.5054	1.9417	5.6915	2.1290	2.1290	2.7631	2.7631	4.1330	4.1330	1.1151	1.1151
C4	4.8576	1.4036	3.8463		2.5054	1.5033	5.6914	1.9412	2.7632	2.7632	2.1289	2.1289	1.1152	1.1152	4.1332	4.1332	4.8574	1.4036	3.8464	0.0004	2.5054	1.5032	5.6915	1.9417	2.7631	2.7631	2.1290	2.1290	1.1151	1.1151	4.1330	4.1330
C5	2.3523	3.7115	1.5033	2.5054		1.5096	3.2042	4.4312	1.1076	1.1076	2.1640	2.1640	2.7337	2.7337	2.1438	2.1438	2.3521	3.7113	1.5031	2.5054	0.0001	1.5096	3.2042	4.4315	1.1076	1.1076	2.1640	2.1640	2.7335	2.7335	2.1437	2.1437
C6	3.7115	2.3523	2.5054	1.5033	1.5096		4.4312	3.2042	2.1640	2.1640	1.1076	1.1076	2.1438	2.1438	2.7337	2.7337	3.7113	2.3521	2.5054	1.5031	1.5096	0.0001	4.4315	3.2042	2.1640	2.1640	1.1076	1.1076	2.1437	2.1437	2.7335	2.7335
H7	0.9763	6.7807	1.9412	5.6914	3.2042	4.4312		7.5845	3.4653	3.4653	4.6394	4.6394	5.8491	5.8491	2.3409	2.3409	0.9766	6.7805	1.9410	5.6914	3.2041	4.4312	0.0015	7.5847	3.4654	3.4654	4.6393	4.6393	5.8490	5.8490	2.3410	2.3410
H8	6.7807	0.9763	5.6914	1.9412	4.4312	3.2042	7.5845		4.6394	4.6394	3.4653	3.4653	2.3409	2.3409	5.8491	5.8491	6.7805	0.9766	5.6914	1.9410	4.4312	3.2041	7.5847	0.0015	4.6393	4.6393	3.4654	3.4654	2.3410	2.3410	5.8490	5.8490
H9	2.5681	4.0428	2.1289	2.7632	1.1076	2.1640	3.4653	4.6394		1.7725	2.5296	3.0888	3.0871	2.5222	3.0559	2.4839	2.5679	4.0426	2.1286	2.7634	1.1077	2.1640	3.4650	4.6400	0.0004	1.7722	2.5298	3.0888	3.0868	2.5221	3.0557	2.4839
H10	2.5681	4.0428	2.1289	2.7632	1.1076	2.1640	3.4653	4.6394	1.7725		3.0888	2.5296	2.5222	3.0871	2.4839	3.0559	2.5679	4.0426	2.1286	2.7634	1.1077	2.1640	3.4650	4.6400	1.7722	0.0004	3.0888	2.5298	2.5221	3.0868	2.4839	3.0557
H11	4.0428	2.5681	2.7632	2.1289	2.1640	1.1076	4.6394	3.4653	2.5296	3.0888		1.7725	3.0559	2.4839	3.0871	2.5222	4.0426	2.5679	2.7634	2.1286	2.1640	1.1077	4.6400	3.4650	2.5298	3.0888	0.0004	1.7722	3.0557	2.4839	3.0868	2.5221
H12	4.0428	2.5681	2.7632	2.1289	2.1640	1.1076	4.6394	3.4653	3.0888	2.5296	1.7725		2.4839	3.0559	2.5222	3.0871	4.0426	2.5679	2.7634	2.1286	2.1640	1.1077	4.6400	3.4650	3.0888	2.5298	1.7722	0.0004	2.4839	3.0557	2.5221	3.0868
H13	4.9706	2.0957	4.1332	1.1152	2.7337	2.1438	5.8491	2.3409	3.0871	2.5222	3.0559	2.4839		1.7876	4.3202	4.6754	4.9704	2.0957	4.1331	1.1154	2.7338	2.1438	5.8491	2.3417	3.0868	2.5221	3.0560	2.4842	0.0003	1.7874	4.3201	4.6752
H14	4.9706	2.0957	4.1332	1.1152	2.7337	2.1438	5.8491	2.3409	2.5222	3.0871	2.4839	3.0559	1.7876		4.6754	4.3202	4.9704	2.0957	4.1331	1.1154	2.7338	2.1438	5.8491	2.3417	2.5221	3.0868	2.4842	3.0560	1.7874	0.0003	4.6752	4.3201
H15	2.0957	4.9706	1.1152	4.1332	2.1438	2.7337	2.3409	5.8491	3.0559	2.4839	3.0871	2.5222	4.3202	4.6754		1.7876	2.0957	4.9704	1.1154	4.1331	2.1438	2.7338	2.3417	5.8491	3.0560	2.4842	3.0868	2.5221	4.3201	4.6752	0.0003	1.7874
H16	2.0957	4.9706	1.1152	4.1332	2.1438	2.7337	2.3409	5.8491	2.4839	3.0559	2.5222	3.0871	4.6754	4.3202	1.7876		2.0957	4.9704	1.1154	4.1331	2.1438	2.7338	2.3417	5.8491	2.4842	3.0560	2.5221	3.0868	4.6752	4.3201	1.7874	0.0003
O17	0.0003	6.0279	1.4036	4.8574	2.3521	3.7113	0.9766	6.7805	2.5679	2.5679	4.0426	4.0426	4.9704	4.9704	2.0957	2.0957		6.0277	1.4033	4.8575	2.3521	3.7113	0.9760	6.7809	2.5680	2.5680	4.0426	4.0426	4.9702	4.9702	2.0958	2.0958
O18	6.0279	0.0003	4.8574	1.4036	3.7113	2.3521	6.7805	0.9766	4.0426	4.0426	2.5679	2.5679	2.0957	2.0957	4.9704	4.9704	6.0277		4.8575	1.4033	3.7113	2.3521	6.7809	0.9760	4.0426	4.0426	2.5680	2.5680	2.0958	2.0958	4.9702	4.9702
C19	1.4033	4.8577	0.0004	3.8464	1.5031	2.5054	1.9410	5.6914	2.1286	2.1286	2.7634	2.7634	4.1331	4.1331	1.1154	1.1154	1.4033	4.8575		3.8464	1.5031	2.5055	1.9415	5.6915	2.1288	2.1288	2.7633	2.7633	4.1330	4.1330	1.1153	1.1153
C20	4.8577	1.4033	3.8464	0.0004	2.5054	1.5031	5.6914	1.9410	2.7634	2.7634	2.1286	2.1286	1.1154	1.1154	4.1331	4.1331	4.8575	1.4033	3.8464		2.5055	1.5031	5.6915	1.9415	2.7633	2.7633	2.1288	2.1288	1.1153	1.1153	4.1330	4.1330
C21	2.3523	3.7115	1.5032	2.5054	0.0001	1.5096	3.2041	4.4312	1.1077	1.1077	2.1640	2.1640	2.7338	2.7338	2.1438	2.1438	2.3521	3.7113	1.5031	2.5055		1.5096	3.2041	4.4316	1.1076	1.1076	2.1640	2.1640	2.7336	2.7336	2.1436	2.1436
C22	3.7115	2.3523	2.5054	1.5032	1.5096	0.0001	4.4312	3.2041	2.1640	2.1640	1.1077	1.1077	2.1438	2.1438	2.7338	2.7338	3.7113	2.3521	2.5055	1.5031	1.5096		4.4316	3.2041	2.1640	2.1640	1.1076	1.1076	2.1436	2.1436	2.7336	2.7336
H23	0.9757	6.7811	1.9417	5.6915	3.2042	4.4315	0.0015	7.5847	3.4650	3.4650	4.6400	4.6400	5.8491	5.8491	2.3417	2.3417	0.9760	6.7809	1.9415	5.6915	3.2041	4.4316		7.5850	3.4652	3.4652	4.6399	4.6399	5.8489	5.8489	2.3418	2.3418
H24	6.7811	0.9757	5.6915	1.9417	4.4315	3.2042	7.5847	0.0015	4.6400	4.6400	3.4650	3.4650	2.3417	2.3417	5.8491	5.8491	6.7809	0.9760	5.6915	1.9415	4.4316	3.2041	7.5850		4.6399	4.6399	3.4652	3.4652	2.3418	2.3418	5.8489	5.8489
H25	2.5682	4.0427	2.1290	2.7631	1.1076	2.1640	3.4654	4.6393	0.0004	1.7722	2.5298	3.0888	3.0868	2.5221	3.0560	2.4842	2.5680	4.0426	2.1288	2.7633	1.1076	2.1640	3.4652	4.6399		1.7719	2.5299	3.0888	3.0866	2.5219	3.0558	2.4842
H26	2.5682	4.0427	2.1290	2.7631	1.1076	2.1640	3.4654	4.6393	1.7722	0.0004	3.0888	2.5298	2.5221	3.0868	2.4842	3.0560	2.5680	4.0426	2.1288	2.7633	1.1076	2.1640	3.4652	4.6399	1.7719		3.0888	2.5299	2.5219	3.0866	2.4842	3.0558
H27	4.0427	2.5682	2.7631	2.1290	2.1640	1.1076	4.6393	3.4654	2.5298	3.0888	0.0004	1.7722	3.0560	2.4842	3.0868	2.5221	4.0426	2.5680	2.7633	2.1288	2.1640	1.1076	4.6399	3.4652	2.5299	3.0888		1.7719	3.0558	2.4842	3.0866	2.5219
H28	4.0427	2.5682	2.7631	2.1290	2.1640	1.1076	4.6393	3.4654	3.0888	2.5298	1.7722	0.0004	2.4842	3.0560	2.5221	3.0868	4.0426	2.5680	2.7633	2.1288	2.1640	1.1076	4.6399	3.4652	3.0888	2.5299	1.7719		2.4842	3.0558	2.5219	3.0866
H29	4.9704	2.0958	4.1330	1.1151	2.7335	2.1437	5.8490	2.3410	3.0868	2.5221	3.0557	2.4839	0.0003	1.7874	4.3201	4.6752	4.9702	2.0958	4.1330	1.1153	2.7336	2.1436	5.8489	2.3418	3.0866	2.5219	3.0558	2.4842		1.7872	4.3200	4.6750
H30	4.9704	2.0958	4.1330	1.1151	2.7335	2.1437	5.8490	2.3410	2.5221	3.0868	2.4839	3.0557	1.7874	0.0003	4.6752	4.3201	4.9702	2.0958	4.1330	1.1153	2.7336	2.1436	5.8489	2.3418	2.5219	3.0866	2.4842	3.0558	1.7872		4.6750	4.3200
H31	2.0958	4.9704	1.1151	4.1330	2.1437	2.7335	2.3410	5.8490	3.0557	2.4839	3.0868	2.5221	4.3201	4.6752	0.0003	1.7874	2.0958	4.9702	1.1153	4.1330	2.1436	2.7336	2.3418	5.8489	3.0558	2.4842	3.0866	2.5219	4.3200	4.6750		1.7872
H32	2.0958	4.9704	1.1151	4.1330	2.1437	2.7335	2.3410	5.8490	2.4839	3.0557	2.5221	3.0868	4.6752	4.3201	1.7874	0.0003	2.0958	4.9702	1.1153	4.1330	2.1436	2.7336	2.3418	5.8489	2.4842	3.0558	2.5219	3.0866	4.6750	4.3200	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C5	107.990		O1	C3	C5	108.004
O1	C3	H15	112.131		O1	C3	H15	112.107
O1	C3	H16	112.107		O1	C3	H16	112.131
O2	C4	C6	108.004		O2	C4	C6	107.990
O2	C4	H13	112.107		O2	C4	H13	112.131
O2	C4	H14	112.131		O2	C4	H14	112.107
C3	O1	H7	107.950		C3	O1	H7	108.029
C3	C5	C6	112.537		C3	C5	C6	112.519
C3	C5	H9	108.294		C3	C5	H9	108.305
C3	C5	H10	108.305		C3	C5	H10	108.294
C4	O2	H8	107.950		C4	O2	H8	108.029
C4	C6	C5	112.537		C4	C6	C5	112.519
C4	C6	H11	108.294		C4	C6	H11	108.305
C4	C6	H12	108.305		C4	C6	H12	108.294
C5	C3	H15	109.015		C5	C3	H15	109.008
C5	C3	H16	109.008		C5	C3	H16	109.015
C5	C6	H11	110.609		C5	C6	H11	110.608
C5	C6	H12	110.608		C5	C6	H12	110.609
C6	C4	H13	109.015		C6	C4	H13	109.008
C6	C4	H14	109.008		C6	C4	H14	109.015
C6	C5	H9	110.609		C6	C5	H9	110.608
C6	C5	H10	110.608		C6	C5	H10	110.609
H9	C5	H10	106.281		H9	C5	H10	106.238
H11	C6	H12	106.238		H11	C6	H12	106.281
H13	C4	H14	106.540		H13	C4	H14	106.492
H15	C3	H16	106.492		H15	C3	H16	106.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.583
2	O	-0.583
3	C	-0.123
4	C	-0.123
5	C	-0.325
6	C	-0.325
7	H	0.405
8	H	0.405
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140
1	O	-0.583
2	O	-0.583
3	C	-0.122
4	C	-0.122
5	C	-0.325
6	C	-0.325
7	H	0.405
8	H	0.405
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -26.241 7.421 0.000 y 7.421 -42.626 0.000 z 0.000 0.000 -38.253

Traceless   x y z x 14.198 7.421 0.000 y 7.421 -10.379 0.000 z 0.000 0.000 -3.820

Polar 3z2-r2 -7.639 x2-y2 16.385 xy 7.421 xz 0.000 yz 0.000

Primitive   x y z x -26.247 7.434 0.000 y 7.434 -42.589 0.000 z 0.000 0.000 -38.259

Traceless   x y z x 14.176 7.434 0.000 y 7.434 -10.336 0.000 z 0.000 0.000 -3.840

Polar 3z2-r2 -7.681 x2-y2 16.342 xy 7.434 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	8.273	1.150	0.000
y	1.150	8.550	0.000
z	0.000	0.000	6.648

<r²> (average value of r²) Ų

<r2>	279.013
(<r2>)1/2	16.704

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-307.272686
Energy at 298.15K
HF Energy	-307.272686
Nuclear repulsion energy	269.763267

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3675	3605	32.93
2	A	3384	3319	334.45
3	A	3039	2981	30.98
4	A	3030	2972	20.57
5	A	2998	2941	33.45
6	A	2985	2928	15.14
7	A	2982	2926	14.27
8	A	2950	2894	45.72
9	A	2928	2872	69.03
10	A	2899	2844	85.57
11	A	1489	1460	45.29
12	A	1485	1457	34.79
13	A	1468	1440	4.22
14	A	1443	1416	20.49
15	A	1426	1399	4.85
16	A	1414	1387	1.48
17	A	1358	1333	1.07
18	A	1353	1328	8.55
19	A	1331	1306	4.42
20	A	1292	1267	16.59
21	A	1259	1235	8.10
22	A	1234	1210	24.83
23	A	1217	1194	4.23
24	A	1160	1137	14.35
25	A	1149	1127	56.91
26	A	1111	1090	28.04
27	A	1101	1080	11.48
28	A	1030	1010	25.50
29	A	995	977	47.74
30	A	937	919	2.29
31	A	888	871	1.54
32	A	827	811	2.48
33	A	776	761	0.68
34	A	728	714	105.42
35	A	549	539	2.54
36	A	448	439	13.41
37	A	422	414	134.95
38	A	343	336	1.91
39	A	267	262	8.28
40	A	248	244	5.94
41	A	237	233	25.24
42	A	86	85	7.10

Unscaled Zero Point Vibrational Energy (zpe) 30969.0 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 30380.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-31G*

A	B	C
0.15652	0.10396	0.07524

See section I.F.4 to change rotational constant units

Geometric Data calculated at SVWN/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.341	0.019	0.556
C2	-0.586	1.267	0.173
C3	0.732	0.984	-0.530
C4	1.626	-0.007	0.183
O5	-1.405	-0.818	-0.593
O6	1.110	-1.312	0.194
H7	-0.803	-0.505	1.371
H8	-2.360	0.279	0.907
H9	-0.407	1.846	1.099
H10	-1.220	1.895	-0.480
H11	0.526	0.593	-1.546
H12	1.279	1.935	-0.672
H13	1.784	0.333	1.232
H14	2.628	0.001	-0.300
H15	-1.927	-1.612	-0.360
H16	0.277	-1.299	-0.348

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5078	2.5316	2.9907	1.4234	2.8133	1.1093	1.1088	2.1223	2.1466	2.8694	3.4699	3.2130	4.0608	1.9607	2.2744
C2	1.5078		1.5207	2.5529	2.3679	3.0871	2.1504	2.1597	1.1069	1.1059	2.1551	2.1533	2.7589	3.4870	3.2207	2.7569
C3	2.5316	1.5207		1.5127	2.7968	2.4365	2.8615	3.4826	2.1670	2.1554	1.1077	1.1058	2.1526	2.1479	3.7204	2.3348
C4	2.9907	2.5529	1.5127		3.2325	1.4028	2.7493	4.0617	2.8996	3.4870	2.1350	2.1499	1.1145	1.1125	3.9365	1.9416
O5	1.4234	2.3679	2.7968	3.2325		2.6819	2.0788	2.0898	3.3104	2.7225	2.5751	3.8458	3.8510	4.1265	0.9782	1.7669
O6	2.8133	3.0871	2.4365	1.4028	2.6819		2.3870	3.8841	3.6187	4.0215	2.6453	3.3642	2.0587	2.0665	3.1024	0.9939
H7	1.1093	2.1504	2.8615	2.7493	2.0788	2.3870		1.8045	2.3996	3.0603	3.3886	3.8026	2.7226	3.8497	2.3428	2.1797
H8	1.1088	2.1597	3.4826	4.0617	2.0898	3.8841	1.8045		2.5115	2.4165	3.8012	4.2987	4.1574	5.1401	2.3173	3.3196
H9	2.1223	1.1069	2.1670	2.8996	3.3104	3.6187	2.3996	2.5115		1.7769	3.0717	2.4468	2.6659	3.8178	4.0496	3.5287
H10	2.1466	1.1059	2.1554	3.4870	2.7225	4.0215	3.0603	2.4165	1.7769		2.4249	2.5064	3.7943	4.2933	3.5803	3.5303
H11	2.8694	2.1551	1.1077	2.1350	2.5751	2.6453	3.3886	3.8012	3.0717	2.4249		1.7690	3.0606	2.5146	3.5056	2.2536
H12	3.4699	2.1533	1.1058	2.1499	3.8458	3.3642	3.8026	4.2987	2.4468	2.5064	1.7690		2.5388	2.3875	4.7912	3.4008
H13	3.2130	2.7589	2.1526	1.1145	3.8510	2.0587	2.7226	4.1574	2.6659	3.7943	3.0606	2.5388		1.7805	4.4826	2.7259
H14	4.0608	3.4870	2.1479	1.1125	4.1265	2.0665	3.8497	5.1401	3.8178	4.2933	2.5146	2.3875	1.7805		4.8330	2.6871
H15	1.9607	3.2207	3.7204	3.9365	0.9782	3.1024	2.3428	2.3173	4.0496	3.5803	3.5056	4.7912	4.4826	4.8330		2.2264
H16	2.2744	2.7569	2.3348	1.9416	1.7669	0.9939	2.1797	3.3196	3.5287	3.5303	2.2536	3.4008	2.7259	2.6871	2.2264

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C5	30.471		O1	C3	H15	29.432
O1	C3	H16	55.550		O2	C4	C6	98.387
O2	C4	H13	88.514		O2	C4	H14	140.847
C3	O1	H7	95.606		C3	C5	C6	52.760
C3	C5	H9	40.478		C3	C5	H10	45.951
C4	O2	H8	118.821		C4	C6	C5	99.860
C4	C6	H11	53.572		C4	C6	H12	23.382
C5	C3	H15	5.721		C5	C3	H16	38.986
C5	C6	H11	57.809		C5	C6	H12	78.101
C6	C4	H13	109.198		C6	C4	H14	109.946
C6	C5	H9	73.455		C6	C5	H10	96.165
H9	C5	H10	32.434		H11	C6	H12	31.436
H13	C4	H14	106.167		H15	C3	H16	34.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.180
2	C	-0.315
3	C	-0.379
4	C	-0.089
5	O	-0.580
6	O	-0.612
7	H	0.186
8	H	0.162
9	H	0.169
10	H	0.175
11	H	0.185
12	H	0.167
13	H	0.139
14	H	0.147
15	H	0.422
16	H	0.404

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.329	0.883	0.315	2.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.887 6.123 -1.992 y 6.123 -37.231 1.072 z -1.992 1.072 -38.756

Traceless   x y z x 2.106 6.123 -1.992 y 6.123 0.090 1.072 z -1.992 1.072 -2.196

Polar 3z2-r2 -4.392 x2-y2 1.344 xy 6.123 xz -1.992 yz 1.072

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	8.647	0.284	-0.160
y	0.284	7.662	0.098
z	-0.160	0.098	6.911

<r²> (average value of r²) Ų

<r2>	170.827
(<r2>)1/2	13.070