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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-308.534737
Energy at 298.15K	-308.546385
Nuclear repulsion energy	245.419309

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3820	3632	0.00
2	A_g	3062	2912	0.00
3	A_g	2998	2851	0.00
4	A_g	1556	1480	0.00
5	A_g	1520	1445	0.00
6	A_g	1490	1417	0.00
7	A_g	1404	1335	0.00
8	A_g	1289	1226	0.00
9	A_g	1125	1070	0.00
10	A_g	1082	1029	0.00
11	A_g	1059	1007	0.00
12	A_g	363	346	0.00
13	A_g	342	325	0.00
14	A_u	3125	2972	78.20
15	A_u	3028	2879	116.55
16	A_u	1340	1274	2.54
17	A_u	1232	1172	3.50
18	A_u	955	908	2.80
19	A_u	764	727	0.60
20	A_u	287	273	257.87
21	A_u	97	92	18.94
22	A_u	83	79	2.44
23	B_g	3101	2949	0.00
24	B_g	3029	2880	0.00
25	B_g	1329	1264	0.00
26	B_g	1303	1239	0.00
27	B_g	1193	1135	0.00
28	B_g	823	783	0.00
29	B_g	283	269	0.00
30	B_g	159	151	0.00
31	B_u	3820	3632	36.25
32	B_u	3070	2920	62.35
33	B_u	2998	2851	115.40
34	B_u	1560	1483	7.69
35	B_u	1528	1454	4.24
36	B_u	1488	1415	16.46
37	B_u	1327	1262	109.33
38	B_u	1222	1162	33.43
39	B_u	1117	1063	199.32
40	B_u	1019	969	3.63
41	B_u	527	501	39.23
42	B_u	140	133	6.27

Unscaled Zero Point Vibrational Energy (zpe) 31525.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 29980.5 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 HSEh1PBE/6-31G*

A	B	C
0.57632	0.03850	0.03709

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.481	2.672	0.000
O2	-1.481	-2.672	0.000
C3	1.481	1.247	0.000
C4	-1.481	-1.247	0.000
C5	0.043	0.767	0.000
C6	-0.043	-0.767	0.000
H7	2.402	2.967	0.000
H8	-2.402	-2.967	0.000
H9	-0.455	1.175	0.886
H10	-0.455	1.175	-0.886
H11	0.455	-1.175	0.886
H12	0.455	-1.175	-0.886
H13	-1.990	-0.849	-0.891
H14	-1.990	-0.849	0.891
H15	1.990	0.849	-0.891
H16	1.990	0.849	0.891

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1111	1.4259	4.9128	2.3873	3.7623	0.9665	6.8468	2.6032	2.6032	4.0799	4.0799	5.0246	5.0246	2.0923	2.0923
O2	6.1111		4.9128	1.4259	3.7623	2.3873	6.8468	0.9665	4.0799	4.0799	2.6032	2.6032	2.0923	2.0923	5.0246	5.0246
C3	1.4259	4.9128		3.8721	1.5161	2.5256	1.9509	5.7298	2.1309	2.1309	2.7758	2.7758	4.1518	4.1518	1.1003	1.1003
C4	4.9128	1.4259	3.8721		2.5256	1.5161	5.7298	1.9509	2.7758	2.7758	2.1309	2.1309	1.1003	1.1003	4.1518	4.1518
C5	2.3873	3.7623	1.5161	2.5256		1.5368	3.2253	4.4630	1.0957	1.0957	2.1748	2.1748	2.7459	2.7459	2.1431	2.1431
C6	3.7623	2.3873	2.5256	1.5161	1.5368		4.4630	3.2253	2.1748	2.1748	1.0957	1.0957	2.1431	2.1431	2.7459	2.7459
H7	0.9665	6.8468	1.9509	5.7298	3.2253	4.4630		7.6342	3.4867	3.4867	4.6618	4.6618	5.8860	5.8860	2.3339	2.3339
H8	6.8468	0.9665	5.7298	1.9509	4.4630	3.2253	7.6342		4.6618	4.6618	3.4867	3.4867	2.3339	2.3339	5.8860	5.8860
H9	2.6032	4.0799	2.1309	2.7758	1.0957	2.1748	3.4867	4.6618		1.7729	2.5210	3.0820	3.1006	2.5408	3.0407	2.4673
H10	2.6032	4.0799	2.1309	2.7758	1.0957	2.1748	3.4867	4.6618	1.7729		3.0820	2.5210	2.5408	3.1006	2.4673	3.0407
H11	4.0799	2.6032	2.7758	2.1309	2.1748	1.0957	4.6618	3.4867	2.5210	3.0820		1.7729	3.0407	2.4673	3.1006	2.5408
H12	4.0799	2.6032	2.7758	2.1309	2.1748	1.0957	4.6618	3.4867	3.0820	2.5210	1.7729		2.4673	3.0407	2.5408	3.1006
H13	5.0246	2.0923	4.1518	1.1003	2.7459	2.1431	5.8860	2.3339	3.1006	2.5408	3.0407	2.4673		1.7814	4.3279	4.6801
H14	5.0246	2.0923	4.1518	1.1003	2.7459	2.1431	5.8860	2.3339	2.5408	3.1006	2.4673	3.0407	1.7814		4.6801	4.3279
H15	2.0923	5.0246	1.1003	4.1518	2.1431	2.7459	2.3339	5.8860	3.0407	2.4673	3.1006	2.5408	4.3279	4.6801		1.7814
H16	2.0923	5.0246	1.1003	4.1518	2.1431	2.7459	2.3339	5.8860	2.4673	3.0407	2.5408	3.1006	4.6801	4.3279	1.7814

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	108.431	O1	C3	H15	111.183
O1	C3	H16	111.183	O2	C4	C6	108.431
O2	C4	H13	111.183	O2	C4	H14	111.183
C3	O1	H7	107.715	C3	C5	C6	111.637
C3	C5	H9	108.266	C3	C5	H10	108.266
C4	O2	H8	107.715	C4	C6	C5	111.637
C4	C6	H11	108.266	C4	C6	H12	108.266
C5	C3	H15	108.949	C5	C3	H16	108.949
C5	C6	H11	110.282	C5	C6	H12	110.282
C6	C4	H13	108.949	C6	C4	H14	108.949
C6	C5	H9	110.282	C6	C5	H10	110.282
H9	C5	H10	108.000	H11	C6	H12	108.000
H13	C4	H14	108.099	H15	C3	H16	108.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.632
2	O	-0.632
3	C	-0.073
4	C	-0.073
5	C	-0.333
6	C	-0.333
7	H	0.407
8	H	0.407
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.142

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	-25.999	6.873	0.000
y	6.873	-43.739	0.000
z	0.000	0.000	-37.987

Traceless
	x	y	z
x	14.864	6.873	0.000
y	6.873	-11.746	0.000
z	0.000	0.000	-3.118

Polar
3z²-r²	-6.236
x²-y²	17.740
xy	6.873
xz	0.000
yz	0.000

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

	x	y	z
x	7.902	1.096	0.000
y	1.096	8.204	0.000
z	0.000	0.000	6.393

<r²> (average value of r²) Å²

<r²>	282.969
(<r²>)^1/2	16.822

Conformer 2 ()

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-308.540053
Energy at 298.15K
Nuclear repulsion energy	266.823115

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3625	30.94
2	A	3674	3494	195.51
3	A	3122	2969	56.03
4	A	3111	2959	31.83
5	A	3091	2940	21.33
6	A	3073	2923	24.39
7	A	3067	2917	45.93
8	A	3045	2896	67.68
9	A	3044	2895	22.30
10	A	3019	2871	86.65
11	A	1557	1481	0.71
12	A	1545	1469	1.92
13	A	1517	1442	4.77
14	A	1510	1436	56.56
15	A	1494	1421	29.96
16	A	1478	1405	8.23
17	A	1417	1348	0.78
18	A	1404	1335	8.11
19	A	1394	1325	2.13
20	A	1344	1278	18.74
21	A	1309	1245	4.23
22	A	1282	1219	37.97
23	A	1264	1202	2.18
24	A	1201	1142	7.72
25	A	1164	1107	34.87
26	A	1137	1081	45.41
27	A	1128	1073	18.20
28	A	1054	1002	19.39
29	A	1022	972	60.28
30	A	954	907	3.19
31	A	910	866	1.75
32	A	822	782	1.51
33	A	803	764	1.02
34	A	568	540	54.85
35	A	545	519	47.98
36	A	452	430	2.12
37	A	385	366	154.10
38	A	337	321	2.25
39	A	256	243	2.20
40	A	222	211	35.73
41	A	196	187	4.92
42	A	80	76	10.58

Unscaled Zero Point Vibrational Energy (zpe) 31902.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 30338.9 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 HSEh1PBE/6-31G*

A	B	C
0.15604	0.09827	0.07215

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	-0.018	0.523
C2	-0.718	1.249	0.066
C3	0.676	1.029	-0.526
C4	1.584	0.125	0.305
O5	-1.336	-1.003	-0.499
O6	1.389	-1.249	0.051
H7	-0.971	-0.389	1.458
H8	-2.480	0.211	0.743
H9	-0.652	1.918	0.936
H10	-1.350	1.767	-0.670
H11	0.595	0.600	-1.534
H12	1.156	2.011	-0.653
H13	1.436	0.352	1.378
H14	2.638	0.338	0.084
H15	-1.934	-1.725	-0.285
H16	0.436	-1.385	-0.080

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5210	2.5718	3.0209	1.4231	3.1086	1.1033	1.1007	2.1250	2.1481	2.9488	3.4873	3.0093	4.1029	1.9560	2.3876
C2	1.5210		1.5306	2.5732	2.4022	3.2681	2.1645	2.1536	1.1004	1.0995	2.1685	2.1468	2.6774	3.4781	3.2316	2.8796
C3	2.5718	1.5306		1.5272	2.8601	2.4558	2.9428	3.4983	2.1662	2.1616	1.0984	1.0998	2.1587	2.1679	3.8024	2.4671
C4	3.0209	2.5732	1.5272		3.2322	1.4106	2.8498	4.0881	2.9351	3.5012	2.1414	2.1582	1.1063	1.0979	4.0186	1.9356
O5	1.4231	2.4022	2.8601	3.2322		2.7914	2.0833	2.0793	3.3259	2.7751	2.7144	3.9135	3.6118	4.2349	0.9619	1.8611
O6	3.1086	3.2681	2.4558	1.4106	2.7914		2.8793	4.1928	3.8706	4.1378	2.5614	3.3430	2.0797	2.0194	3.3745	0.9718
H7	1.1033	2.1645	2.9428	2.8498	2.0833	2.8793		1.7741	2.3869	3.0528	3.5184	3.8390	2.5201	3.9297	2.3973	2.3100
H8	1.1007	2.1536	3.4983	4.0881	2.0793	4.1928	1.7741		2.5084	2.3857	3.8452	4.2899	3.9696	5.1617	2.2580	3.4244
H9	2.1250	1.1004	2.1662	2.9351	3.3259	3.8706	2.3869	2.5084		1.7580	3.0648	2.4088	2.6475	3.7484	4.0503	3.6234
H10	2.1481	1.0995	2.1616	3.5012	2.7751	4.1378	3.0528	2.3857	1.7580		2.4272	2.5181	3.7364	4.3036	3.5611	3.6711
H11	2.9488	2.1685	1.0984	2.1414	2.7144	2.5614	3.5184	3.8452	3.0648	2.4272		1.7552	3.0407	2.6195	3.6555	2.4660
H12	3.4873	2.1468	1.0998	2.1582	3.9135	3.3430	3.8390	4.2899	2.4088	2.5181	1.7552		2.6370	2.3538	4.8621	3.5186
H13	3.0093	2.6774	2.1587	1.1063	3.6118	2.0797	2.5201	3.9696	2.6475	3.7364	3.0407	2.6370		1.7659	4.2938	2.4783
H14	4.1029	3.4781	2.1679	1.0979	4.2349	2.0194	3.9297	5.1617	3.7484	4.3036	2.6195	2.3538	1.7659		5.0299	2.8009
H15	1.9560	3.2316	3.8024	4.0186	0.9619	3.3745	2.3973	2.2580	4.0503	3.5611	3.6555	4.8621	4.2938	5.0299		2.4036
H16	2.3876	2.8796	2.4671	1.9356	1.8611	0.9718	2.3100	3.4244	3.6234	3.6711	2.4660	3.5186	2.4783	2.8009	2.4036

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	29.774	O1	C3	H15	28.139
O1	C3	H16	56.519	O2	C4	C6	106.562
O2	C4	H13	83.171	O2	C4	H14	139.085
C3	O1	H7	98.393	C3	C5	C6	51.494
C3	C5	H9	40.115	C3	C5	H10	45.080
C4	O2	H8	119.474	C4	C6	C5	94.846
C4	C6	H11	56.724	C4	C6	H12	25.573
C5	C3	H15	3.352	C5	C3	H16	40.048
C5	C6	H11	60.762	C5	C6	H12	78.717
C6	C4	H13	110.866	C6	C4	H14	106.560
C6	C5	H9	77.964	C6	C5	H10	96.031
H9	C5	H10	31.895	H11	C6	H12	31.154
H13	C4	H14	106.482	H15	C3	H16	38.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.321
3	C	-0.380
4	C	-0.043
5	O	-0.636
6	O	-0.670
7	H	0.180
8	H	0.158
9	H	0.167
10	H	0.175
11	H	0.185
12	H	0.168
13	H	0.144
14	H	0.148
15	H	0.420
16	H	0.429

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

	x	y	z	Total
	-2.111	0.984	0.361	2.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.831	6.091	-2.290
y	6.091	-37.110	1.122
z	-2.290	1.122	-38.507

Traceless
	x	y	z
x	1.978	6.091	-2.290
y	6.091	0.059	1.122
z	-2.290	1.122	-2.037

Polar
3z²-r²	-4.074
x²-y²	1.279
xy	6.091
xz	-2.290
yz	1.122

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

	x	y	z
x	8.167	0.288	-0.133
y	0.288	7.398	0.092
z	-0.133	0.092	6.681

<r²> (average value of r²) Å²

<r²>	176.017
(<r²>)^1/2	13.267

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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