CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	no

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-308.517286
Energy at 298.15K	-308.528952
HF Energy	-308.228955
Nuclear repulsion energy	244.654545

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3779	3587	0.00
2	A_g	3074	2918	0.00
3	A_g	3020	2867	0.00
4	A_g	1578	1498	0.00
5	A_g	1544	1465	0.00
6	A_g	1499	1423	0.00
7	A_g	1416	1344	0.00
8	A_g	1293	1227	0.00
9	A_g	1101	1045	0.00
10	A_g	1080	1025	0.00
11	A_g	1053	1000	0.00
12	A_g	366	347	0.00
13	A_g	342	324	0.00
14	A_u	3135	2975	84.76
15	A_u	3051	2896	107.66
16	A_u	1353	1284	2.35
17	A_u	1241	1178	3.52
18	A_u	968	919	2.79
19	A_u	772	733	0.27
20	A_u	287	272	254.72
21	A_u	98	93	19.30
22	A_u	83	78	2.99
23	B_g	3112	2954	0.00
24	B_g	3052	2897	0.00
25	B_g	1345	1277	0.00
26	B_g	1314	1248	0.00
27	B_g	1207	1145	0.00
28	B_g	835	792	0.00
29	B_g	283	268	0.00
30	B_g	159	151	0.00
31	B_u	3779	3587	30.40
32	B_u	3082	2925	61.39
33	B_u	3020	2867	105.54
34	B_u	1582	1501	6.30
35	B_u	1553	1474	3.69
36	B_u	1498	1422	20.61
37	B_u	1337	1269	82.89
38	B_u	1231	1169	54.82
39	B_u	1095	1039	192.39
40	B_u	1012	961	0.89
41	B_u	527	500	40.13
42	B_u	141	134	6.52

Unscaled Zero Point Vibrational Energy (zpe) 31646.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 30038.5 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 B2PLYP/6-31G*

A	B	C
0.57236	0.03825	0.03684

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.490	2.682	0.000
O2	-1.490	-2.682	0.000
C3	1.490	1.248	0.000
C4	-1.490	-1.248	0.000
C5	0.047	0.770	0.000
C6	-0.047	-0.770	0.000
H7	2.412	2.982	0.000
H8	-2.412	-2.982	0.000
H9	-0.449	1.180	0.885
H10	-0.449	1.180	-0.885
H11	0.449	-1.180	0.885
H12	0.449	-1.180	-0.885
H13	-1.998	-0.851	-0.889
H14	-1.998	-0.851	0.889
H15	1.998	0.851	-0.889
H16	1.998	0.851	0.889

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1362	1.4343	4.9317	2.3959	3.7782	0.9694	6.8778	2.6076	2.6076	4.0963	4.0963	5.0439	5.0439	2.0980	2.0980
O2	6.1362		4.9317	1.4343	3.7782	2.3959	6.8778	0.9694	4.0963	4.0963	2.6076	2.6076	2.0980	2.0980	5.0439	5.0439
C3	1.4343	4.9317		3.8866	1.5203	2.5358	1.9641	5.7544	2.1324	2.1324	2.7854	2.7854	4.1668	4.1668	1.0984	1.0984
C4	4.9317	1.4343	3.8866		2.5358	1.5203	5.7544	1.9641	2.7854	2.7854	2.1324	2.1324	1.0984	1.0984	4.1668	4.1668
C5	2.3959	3.7782	1.5203	2.5358		1.5421	3.2385	4.4853	1.0940	1.0940	2.1784	2.1784	2.7566	2.7566	2.1462	2.1462
C6	3.7782	2.3959	2.5358	1.5203	1.5421		4.4853	3.2385	2.1784	2.1784	1.0940	1.0940	2.1462	2.1462	2.7566	2.7566
H7	0.9694	6.8778	1.9641	5.7544	3.2385	4.4853		7.6704	3.4951	3.4951	4.6856	4.6856	5.9102	5.9102	2.3458	2.3458
H8	6.8778	0.9694	5.7544	1.9641	4.4853	3.2385	7.6704		4.6856	4.6856	3.4951	3.4951	2.3458	2.3458	5.9102	5.9102
H9	2.6076	4.0963	2.1324	2.7854	1.0940	2.1784	3.4951	4.6856		1.7695	2.5249	3.0832	3.1097	2.5542	3.0406	2.4696
H10	2.6076	4.0963	2.1324	2.7854	1.0940	2.1784	3.4951	4.6856	1.7695		3.0832	2.5249	2.5542	3.1097	2.4696	3.0406
H11	4.0963	2.6076	2.7854	2.1324	2.1784	1.0940	4.6856	3.4951	2.5249	3.0832		1.7695	3.0406	2.4696	3.1097	2.5542
H12	4.0963	2.6076	2.7854	2.1324	2.1784	1.0940	4.6856	3.4951	3.0832	2.5249	1.7695		2.4696	3.0406	2.5542	3.1097
H13	5.0439	2.0980	4.1668	1.0984	2.7566	2.1462	5.9102	2.3458	3.1097	2.5542	3.0406	2.4696		1.7781	4.3440	4.6938
H14	5.0439	2.0980	4.1668	1.0984	2.7566	2.1462	5.9102	2.3458	2.5542	3.1097	2.4696	3.0406	1.7781		4.6938	4.3440
H15	2.0980	5.0439	1.0984	4.1668	2.1462	2.7566	2.3458	5.9102	3.0406	2.4696	3.1097	2.5542	4.3440	4.6938		1.7781
H16	2.0980	5.0439	1.0984	4.1668	2.1462	2.7566	2.3458	5.9102	2.4696	3.0406	2.5542	3.1097	4.6938	4.3440	1.7781

picture of 1,4-Butanediol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.331	O1	C3	H15	111.173
O1	C3	H16	111.173	O2	C4	C6	108.331
O2	C4	H13	111.173	O2	C4	H14	111.173
C3	O1	H7	108.031	C3	C5	C6	111.797
C3	C5	H9	108.200	C3	C5	H10	108.200
C4	O2	H8	108.031	C4	C6	C5	111.797
C4	C6	H11	108.200	C4	C6	H12	108.200
C5	C3	H15	109.020	C5	C3	H16	109.020
C5	C6	H11	110.293	C5	C6	H12	110.293
C6	C4	H13	109.020	C6	C4	H14	109.020
C6	C5	H9	110.293	C6	C5	H10	110.293
H9	C5	H10	107.940	H11	C6	H12	107.940
H13	C4	H14	108.082	H15	C3	H16	108.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.675
2	O	-0.675
3	C	-0.010
4	C	-0.010
5	C	-0.298
6	C	-0.298
7	H	0.410
8	H	0.410
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.809	1.107	0.000
y	1.107	8.147	0.000
z	0.000	0.000	6.315

<r²> (average value of r²) Å²

<r²>	284.994
(<r²>)^1/2	16.882

Conformer 2 ()

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-308.522437
Energy at 298.15K
HF Energy	-308.231717
Nuclear repulsion energy	265.626170

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3580	24.78
2	A	3686	3499	148.90
3	A	3131	2972	67.62
4	A	3121	2963	32.75
5	A	3107	2950	5.45
6	A	3083	2926	33.45
7	A	3076	2920	77.26
8	A	3070	2914	11.98
9	A	3060	2904	38.17
10	A	3038	2883	81.32
11	A	1578	1498	0.67
12	A	1570	1490	1.43
13	A	1541	1462	3.41
14	A	1529	1452	14.21
15	A	1501	1425	61.26
16	A	1489	1413	14.69
17	A	1432	1359	0.75
18	A	1419	1347	6.72
19	A	1407	1336	4.48
20	A	1353	1285	15.86
21	A	1317	1250	2.55
22	A	1288	1223	38.44
23	A	1271	1206	2.44
24	A	1206	1145	8.24
25	A	1164	1105	7.17
26	A	1134	1076	57.85
27	A	1116	1059	19.09
28	A	1054	1000	15.34
29	A	1017	965	74.28
30	A	957	909	2.71
31	A	908	862	3.31
32	A	817	775	1.29
33	A	812	770	1.78
34	A	565	537	22.18
35	A	528	501	91.94
36	A	453	430	1.83
37	A	377	358	154.27
38	A	335	318	3.31
39	A	260	247	2.47
40	A	230	218	38.62
41	A	182	173	5.39
42	A	84	80	10.66

Unscaled Zero Point Vibrational Energy (zpe) 32017.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 30391.2 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 B2PLYP/6-31G*

A	B	C
0.15538	0.09654	0.07145

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.434	-0.017	0.525
C2	-0.726	1.251	0.062
C3	0.676	1.033	-0.527
C4	1.590	0.132	0.308
O5	-1.336	-1.013	-0.498
O6	1.400	-1.251	0.052
H7	-0.986	-0.379	1.463
H8	-2.488	0.210	0.736
H9	-0.664	1.924	0.928
H10	-1.357	1.762	-0.676
H11	0.598	0.601	-1.531
H12	1.151	2.014	-0.655
H13	1.439	0.361	1.377
H14	2.640	0.353	0.089
H15	-1.935	-1.740	-0.288
H16	0.447	-1.397	-0.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5244	2.5805	3.0347	1.4311	3.1272	1.1009	1.0986	2.1264	2.1476	2.9562	3.4929	3.0197	4.1140	1.9700	2.4108
C2	1.5244		1.5358	2.5834	2.4106	3.2834	2.1656	2.1546	1.0985	1.0974	2.1713	2.1492	2.6846	3.4839	3.2451	2.8999
C3	2.5805	1.5358		1.5310	2.8690	2.4649	2.9524	3.5041	2.1692	2.1651	1.0959	1.0980	2.1587	2.1682	3.8160	2.4808
C4	3.0347	2.5834	1.5310		3.2426	1.4186	2.8687	4.1005	2.9452	3.5086	2.1409	2.1597	1.1043	1.0958	4.0349	1.9479
O5	1.4311	2.4106	2.8690	3.2426		2.8007	2.0901	2.0843	3.3330	2.7806	2.7224	3.9207	3.6190	4.2446	0.9654	1.8702
O6	3.1272	3.2834	2.4649	1.4186	2.8007		2.9062	4.2096	3.8868	4.1488	2.5646	3.3502	2.0869	2.0276	3.3884	0.9738
H7	1.1009	2.1656	2.9524	2.8687	2.0901	2.9062		1.7701	2.3864	3.0493	3.5265	3.8450	2.5363	3.9464	2.4122	2.3407
H8	1.0986	2.1546	3.5041	4.1005	2.0843	4.2096	1.7701		2.5102	2.3826	3.8490	4.2930	3.9813	5.1707	2.2705	3.4448
H9	2.1264	1.0985	2.1692	2.9452	3.3330	3.8868	2.3864	2.5102		1.7551	3.0646	2.4100	2.6578	3.7533	4.0642	3.6447
H10	2.1476	1.0974	2.1651	3.5086	2.7806	4.1488	3.0493	2.3826	1.7551		2.4302	2.5213	3.7412	4.3072	3.5702	3.6862
H11	2.9562	2.1713	1.0959	2.1409	2.7224	2.5646	3.5265	3.8490	3.0646	2.4302		1.7526	3.0368	2.6183	3.6663	2.4722
H12	3.4929	2.1492	1.0980	2.1597	3.9207	3.3502	3.8450	4.2930	2.4100	2.5213	1.7526		2.6359	2.3520	4.8737	3.5301
H13	3.0197	2.6846	2.1587	1.1043	3.6190	2.0869	2.5363	3.9813	2.6578	3.7412	3.0368	2.6359		1.7617	4.3090	2.4908
H14	4.1140	3.4839	2.1682	1.0958	4.2446	2.0276	3.9464	5.1707	3.7533	4.3072	2.6183	2.3520	1.7617		5.0455	2.8112
H15	1.9700	3.2451	3.8160	4.0349	0.9654	3.3884	2.4122	2.2705	4.0642	3.5702	3.6663	4.8737	4.3090	5.0455		2.4156
H16	2.4108	2.8999	2.4808	1.9479	1.8702	0.9738	2.3407	3.4448	3.6447	3.6862	2.4722	3.5301	2.4908	2.8112	2.4156

picture of 1,4-Butanediol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	29.853	O1	C3	H15	28.305
O1	C3	H16	56.850	O2	C4	C6	106.602
O2	C4	H13	83.087	O2	C4	H14	138.830
C3	O1	H7	98.559	C3	C5	C6	51.522
C3	C5	H9	40.074	C3	C5	H10	45.035
C4	O2	H8	119.595	C4	C6	C5	94.748
C4	C6	H11	56.592	C4	C6	H12	25.597
C5	C3	H15	3.248	C5	C3	H16	40.104
C5	C6	H11	60.792	C5	C6	H12	78.640
C6	C4	H13	111.013	C6	C4	H14	106.788
C6	C5	H9	78.112	C6	C5	H10	96.033
H9	C5	H10	31.759	H11	C6	H12	30.999
H13	C4	H14	106.401	H15	C3	H16	38.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.287
3	C	-0.339
4	C	0.016
5	O	-0.686
6	O	-0.716
7	H	0.168
8	H	0.142
9	H	0.148
10	H	0.158
11	H	0.169
12	H	0.149
13	H	0.132
14	H	0.134
15	H	0.421
16	H	0.441

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.044	0.324	-0.122
y	0.324	7.342	0.110
z	-0.122	0.110	6.626

<r²> (average value of r²) Å²

<r²>	177.833
(<r²>)^1/2	13.335

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

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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