All results from a given calculation for C₃H₈O₂ (Propylene glycol)

Energy calculated at SVWN/6-31+G**

	hartrees
Energy at 0K	-268.218048
Energy at 298.15K	-268.227746
HF Energy	-268.218048
Nuclear repulsion energy	196.868085

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/6-31+G**

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	3726	3671	31.28
2	A	3588	3535	82.71
3	A	3085	3039	8.06
4	A	3072	3026	15.91
5	A	3031	2986	19.47
6	A	2984	2940	14.87
7	A	2956	2912	38.81
8	A	2841	2799	80.13
9	A	1434	1413	2.27
10	A	1422	1401	11.60
11	A	1415	1394	9.96
12	A	1391	1371	29.61
13	A	1343	1323	48.54
14	A	1321	1301	7.16
15	A	1315	1295	8.28
16	A	1289	1269	41.55
17	A	1238	1219	37.64
18	A	1174	1157	26.59
19	A	1172	1155	29.44
20	A	1094	1078	43.78
21	A	1064	1048	36.09
22	A	1036	1020	86.86
23	A	918	904	6.40
24	A	894	880	15.43
25	A	849	836	13.41
26	A	598	589	152.61
27	A	528	520	6.49
28	A	473	466	6.46
29	A	356	350	17.32
30	A	325	320	86.03
31	A	248	244	2.49
32	A	220	216	0.47
33	A	155	153	9.69
1	A	3777	3721	55.76
2	A	3617	3563	73.39
3	A	3087	3041	8.07
4	A	3072	3027	16.36
5	A	2985	2940	14.65
6	A	2982	2937	42.50
7	A	2925	2882	48.80
8	A	2888	2845	40.26
9	A	1437	1415	1.06
10	A	1431	1409	10.72
11	A	1423	1402	17.65
12	A	1396	1376	25.02
13	A	1363	1343	7.90
14	A	1325	1305	3.00
15	A	1314	1295	50.92
16	A	1234	1216	47.77
17	A	1216	1198	15.29
18	A	1205	1187	13.84
19	A	1144	1127	54.48
20	A	1096	1080	36.89
21	A	1068	1052	121.36
22	A	1060	1045	14.23
23	A	918	905	10.14
24	A	915	901	4.94
25	A	842	830	7.81
26	A	546	538	99.09
27	A	516	509	49.75
28	A	470	463	0.59
29	A	358	353	9.54
30	A	277	273	116.84
31	A	257	253	4.51
32	A	220	217	0.17
33	A	156	154	3.84

Unscaled Zero Point Vibrational Energy (zpe) 48537.0 cm^-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 47813.8 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/6-31+G**

A	B	C
0.29495	0.12532	0.09619

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

Geometric Data calculated at SVWN/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.365	1.364	-0.149
H2	0.602	1.545	-0.197
O3	1.901	-0.060	-0.019
H4	2.170	-0.137	0.916
C5	0.682	-0.757	-0.206
H6	0.558	-0.854	-1.301
H7	0.709	-1.773	0.236
C8	-0.467	0.053	0.348
H9	-0.376	0.062	1.464
C10	-1.802	-0.515	-0.036
H11	-1.893	-0.548	-1.136
H12	-1.934	-1.534	0.366
H13	-2.614	0.120	0.353
C1	1.780	-0.556	0.029
C2	0.457	0.054	-0.338
C3	-0.698	-0.738	0.209
O4	-1.856	-0.017	-0.158
O5	0.414	1.356	0.187
H6	-0.490	1.693	0.041
H7	-2.638	-0.374	0.294
H8	-0.588	-0.797	1.311
H9	-0.688	-1.763	-0.216
H10	0.346	0.083	-1.444
H11	1.887	-0.597	1.126
H12	1.873	-1.575	-0.380
H13	2.597	0.062	-0.373

Atom - Atom Distances (Å)

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14	C15	C16	O17	O18	H19	H20	H21	H22	H23	H24	H25	H26
O1		0.9848	2.6789	3.1321	2.3652	2.6639	3.3375	1.4054	2.0726	2.3678	2.6390	3.3350	2.6183	2.8840	1.5574	2.1579	2.0327	0.8485	0.4000	2.8953	2.6168	3.1440	1.9557	3.2463	3.7009	3.2426
H2	0.9848		2.0725	2.5548	2.3033	2.6415	3.3481	1.9149	2.4325	3.1699	3.3894	4.0284	3.5600	2.4198	1.5051	2.6587	2.9132	0.4676	1.1274	3.7976	3.0290	3.5511	1.9392	2.8268	3.3744	2.4921
O3	2.6789	2.0725		0.9761	1.4166	2.0196	2.1025	2.3988	2.7206	3.7309	3.9851	4.1264	4.5336	0.5134	1.4837	2.6956	3.7605	2.0635	2.9652	4.5605	2.9167	3.1057	2.1144	1.2650	1.5584	0.7903
H4	3.1321	2.5548	0.9761		1.9642	2.8335	2.2964	2.7040	2.6124	4.1019	4.5704	4.3698	4.8236	1.0558	2.1321	3.0143	4.1691	2.4172	3.3450	4.8536	2.8631	3.4781	2.9913	0.5799	1.9593	1.3731
C5	2.3652	2.3033	1.4166	1.9642		1.1059	1.1088	1.5108	2.1402	2.5016	2.7458	2.7883	3.4560	1.1407	0.8516	1.4411	2.6447	2.1659	2.7266	3.3791	1.9792	1.7004	1.5332	1.8033	1.4553	2.0889
H6	2.6639	2.6415	2.0196	2.8335	1.1059		1.7971	2.1427	3.0588	2.6986	2.4754	3.0739	3.7071	1.8308	1.3271	1.9670	2.7994	2.6685	3.0634	3.6036	2.8527	1.8858	0.9712	2.7790	1.7596	2.4199
H7	3.3375	3.3481	2.1025	2.2964	1.1088	1.7971		2.1746	2.4603	2.8219	3.1867	2.6569	3.8262	1.6339	1.9316	1.7467	3.1339	3.1435	3.6724	3.6279	1.9471	1.4690	2.5299	1.8871	1.3315	2.7021
C8	1.4054	1.9149	2.3988	2.7040	1.5108	2.1427	2.1746		1.1196	1.5008	2.1441	2.1610	2.1480	2.3497	1.1506	0.8358	1.4806	1.5816	1.6685	2.2132	1.2899	1.9143	1.9686	2.5626	2.9419	3.1474
H9	2.0726	2.4325	2.7206	2.6124	2.1402	3.0588	2.4603	1.1196		2.1481	3.0710	2.4852	2.4985	2.6630	1.9856	1.5227	2.1970	1.9827	2.1674	2.5829	0.8972	2.4999	2.9971	2.3813	3.3379	3.4954
C10	2.3678	3.1699	3.7309	4.1019	2.5016	2.6986	2.8219	1.5008	2.1481		1.1040	1.1036	1.1016	3.5828	2.3485	1.1528	0.5152	2.9091	2.5690	0.9097	1.8353	1.6824	2.6372	3.8683	3.8400	4.4490
H11	2.6390	3.3894	3.9851	4.5704	2.7458	2.4754	3.1867	2.1441	3.0710	1.1040		1.7972	1.7839	3.8535	2.5533	1.8093	1.1136	3.2713	2.8937	1.6218	2.7845	1.9427	2.3467	4.4052	3.9758	4.5946
H12	3.3350	4.0284	4.1264	4.3698	2.7883	3.0739	2.6569	2.1610	2.4852	1.1036	1.7972		1.7885	3.8550	2.9548	1.4783	1.6066	3.7281	3.5497	1.3585	1.8021	1.3936	3.3302	4.0063	3.8791	4.8599
H13	2.6183	3.5600	4.5336	4.8236	3.4560	3.7071	3.8262	2.1480	2.4985	1.1016	1.7839	1.7885		4.4573	3.1478	2.1044	0.9235	3.2748	2.6608	0.4985	2.4213	2.7526	3.4631	4.6224	4.8518	5.2611
C14	2.8840	2.4198	0.5134	1.0558	1.1407	1.8308	1.6339	2.3497	2.6630	3.5828	3.8535	3.8550	4.4573		1.5030	2.4910	3.6812	2.3554	3.1956	4.4295	2.7034	2.7586	2.1533	1.1029	1.1022	1.1007
C15	1.5574	1.5051	1.4837	2.1321	0.8516	1.3271	1.9316	1.1506	1.9856	2.3485	2.5533	2.9548	3.1478	1.5030		1.5032	2.3213	1.4051	1.9302	3.1872	2.1296	2.1511	1.1121	2.1480	2.1590	2.1404
C16	2.1579	2.6587	2.6956	3.0143	1.4411	1.9670	1.7467	0.8358	1.5227	1.1528	1.8093	1.4783	2.1044	2.4910	1.5032		1.4133	2.3716	2.4456	1.9756	1.1092	1.1094	2.1208	2.7461	2.7668	3.4400
O17	2.0327	2.9132	3.7605	4.1691	2.6447	2.7994	3.1339	1.4806	2.1970	0.5152	1.1136	1.6066	0.9235	3.6812	2.3213	1.4133		2.6763	2.1977	0.9706	2.0916	2.1015	2.5531	3.9996	4.0478	4.4592
O18	0.8485	0.4676	2.0635	2.4172	2.1659	2.6685	3.1435	1.5816	1.9827	2.9091	3.2713	3.7281	3.2748	2.3554	1.4051	2.3716	2.6763		0.9760	3.5102	2.6273	3.3330	2.0711	2.6201	3.3232	2.5986
H19	0.4000	1.1274	2.9652	3.3450	2.7266	3.0634	3.6724	1.6685	2.1674	2.5690	2.8937	3.5497	2.6608	3.1956	1.9302	2.4456	2.1977	0.9760		2.9914	2.7964	3.4709	2.3448	3.4742	4.0546	3.5156
H20	2.8953	3.7976	4.5605	4.8536	3.3791	3.6036	3.6279	2.2132	2.5829	0.9097	1.6218	1.3585	0.4985	4.4295	3.1872	1.9756	0.9706	3.5102	2.9914		2.3269	2.4472	3.4837	4.6057	4.7161	5.2949
H21	2.6168	3.0290	2.9167	2.8631	1.9792	2.8527	1.9471	1.2899	0.8972	1.8353	2.7845	1.8021	2.4213	2.7034	2.1296	1.1092	2.0916	2.6273	2.7964	2.3269		1.8099	3.0397	2.4895	3.0858	3.7037
H22	3.1440	3.5511	3.1057	3.4781	1.7004	1.8858	1.4690	1.9143	2.4999	1.6824	1.9427	1.3936	2.7526	2.7586	2.1511	1.1094	2.1015	3.3330	3.4709	2.4472	1.8099		2.4469	3.1292	2.5732	3.7613
H23	1.9557	1.9392	2.1144	2.9913	1.5332	0.9712	2.5299	1.9686	2.9971	2.6372	2.3467	3.3302	3.4631	2.1533	1.1121	2.1208	2.5531	2.0711	2.3448	3.4837	3.0397	2.4469		3.0732	2.4924	2.4924
H24	3.2463	2.8268	1.2650	0.5799	1.8033	2.7790	1.8871	2.5626	2.3813	3.8683	4.4052	4.0063	4.6224	1.1029	2.1480	2.7461	3.9996	2.6201	3.4742	4.6057	2.4895	3.1292	3.0732		1.7964	1.7855
H25	3.7009	3.3744	1.5584	1.9593	1.4553	1.7596	1.3315	2.9419	3.3379	3.8400	3.9758	3.8791	4.8518	1.1022	2.1590	2.7668	4.0478	3.3232	4.0546	4.7161	3.0858	2.5732	2.4924	1.7964		1.7902
H26	3.2426	2.4921	0.7903	1.3731	2.0889	2.4199	2.7021	3.1474	3.4954	4.4490	4.5946	4.8599	5.2611	1.1007	2.1404	3.4400	4.4592	2.5986	3.5156	5.2949	3.7037	3.7613	2.4924	1.7855	1.7902

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C8	C5	108.344		O1	C8	C5	52.423
O1	C8	H9	72.306		O1	C8	H9	109.815
O1	C8	C10	109.077		O1	C8	C10	43.551
H2	O1	C8	51.740		H2	O1	C8	105.113
O3	C5	H6	105.725		O3	C5	H6	82.599
O3	C5	H7	32.495		O3	C5	H7	112.156
O3	C5	C8	110.016		O3	C5	C8	24.972
H4	O3	C5	86.071		H4	O3	C5	108.963
C5	C8	H9	107.983		C5	C8	H9	95.615
C5	C8	C10	42.091		C5	C8	C10	112.331
H6	C5	H7	108.476		H6	C5	H7	50.857
H6	C5	C8	89.602		H6	C5	C8	108.959
H7	C5	C8	111.301		H7	C5	C8	41.520
C8	C10	H11	48.061		C8	C10	H11	109.868
C8	C10	H12	111.234		C8	C10	H12	66.962
C8	C10	H13	83.427		C8	C10	H13	110.314
H9	C8	C10	109.262		H9	C8	C10	53.607
H11	C10	H12	35.771		H11	C10	H12	108.999
H11	C10	H13	107.955		H11	C10	H13	35.521
H12	C10	H13	42.094		H12	C10	H13	108.392

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.472
2	H	0.368
3	O	-0.551
4	H	0.376
5	C	-0.291
6	H	0.191
7	H	0.171
8	C	0.048
9	H	0.150
10	C	-0.569
11	H	0.195
12	H	0.180
13	H	0.204
1	C	-0.537
2	C	0.047
3	C	-0.297
4	O	-0.560
5	O	-0.487
6	H	0.369
7	H	0.374
8	H	0.172
9	H	0.170
10	H	0.169
11	H	0.193
12	H	0.181
13	H	0.204

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

	x	y	z	Total
	0.546	-2.006	1.635	2.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -32.988 2.078 3.146 y 2.078 -33.903 0.114 z 3.146 0.114 -30.797

Traceless   x y z x -0.638 2.078 3.146 y 2.078 -2.010 0.114 z 3.146 0.114 2.648

Polar 3z2-r2 5.297 x2-y2 0.915 xy 2.078 xz 3.146 yz 0.114

Primitive   x y z x -28.296 -0.798 -3.715 y -0.798 -33.546 -0.912 z -3.715 -0.912 -32.699

Traceless   x y z x 4.827 -0.798 -3.715 y -0.798 -3.048 -0.912 z -3.715 -0.912 -1.778

Polar 3z2-r2 -3.557 x2-y2 5.250 xy -0.798 xz -3.715 yz -0.912

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

	x	y	z
x	7.984	-0.090	-0.098
y	-0.090	7.206	0.033
z	-0.098	0.033	6.747

<r²> (average value of r²) Ų

<r2>	129.848
(<r2>)1/2	11.395