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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-308.509303
Energy at 298.15K	-308.520948
HF Energy	-308.509303
Nuclear repulsion energy	245.435527

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3826	3636	0.00
2	A_g	3064	2911	0.00
3	A_g	2999	2850	0.00
4	A_g	1556	1479	0.00
5	A_g	1519	1444	0.00
6	A_g	1490	1416	0.00
7	A_g	1404	1334	0.00
8	A_g	1289	1225	0.00
9	A_g	1128	1072	0.00
10	A_g	1084	1030	0.00
11	A_g	1060	1007	0.00
12	A_g	363	345	0.00
13	A_g	342	325	0.00
14	A_u	3126	2971	74.74
15	A_u	3030	2879	114.76
16	A_u	1340	1273	2.54
17	A_u	1232	1171	3.49
18	A_u	955	907	2.79
19	A_u	763	725	0.66
20	A_u	286	272	258.36
21	A_u	96	91	19.02
22	A_u	83	78	2.32
23	B_g	3103	2949	0.00
24	B_g	3031	2880	0.00
25	B_g	1329	1263	0.00
26	B_g	1303	1238	0.00
27	B_g	1193	1134	0.00
28	B_g	822	781	0.00
29	B_g	282	268	0.00
30	B_g	159	151	0.00
31	B_u	3826	3636	37.86
32	B_u	3072	2919	59.99
33	B_u	2999	2850	113.88
34	B_u	1559	1482	7.73
35	B_u	1528	1452	4.42
36	B_u	1488	1414	16.01
37	B_u	1327	1261	110.92
38	B_u	1223	1162	31.68
39	B_u	1121	1065	197.70
40	B_u	1021	970	4.15
41	B_u	527	500	39.19
42	B_u	139	132	6.29

Unscaled Zero Point Vibrational Energy (zpe) 31541.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 29973.4 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 PBE1PBE/6-31G*

A	B	C
0.57633	0.03851	0.03710

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.504	2.640	0.000
O2	-1.504	-2.640	0.000
C3	1.504	1.227	0.000
C4	-1.504	-1.227	0.000
C5	0.062	0.759	0.000
C6	-0.062	-0.759	0.000
H7	2.422	2.936	0.000
H8	-2.422	-2.936	0.000
H9	-0.437	1.185	0.880
H10	-0.437	1.185	-0.880
H11	0.437	-1.185	0.880
H12	0.437	-1.185	-0.880
H13	-2.022	-0.825	-0.887
H14	-2.022	-0.825	0.887
H15	2.022	0.825	-0.887
H16	2.022	0.825	0.887

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0761	1.4130	4.8985	2.3696	3.7423	0.9651	6.8191	2.5804	2.5804	4.0673	4.0673	5.0222	5.0222	2.0853	2.0853
O2	6.0761		4.8985	1.4130	3.7423	2.3696	6.8191	0.9651	4.0673	4.0673	2.5804	2.5804	2.0853	2.0853	5.0222	5.0222
C3	1.4130	4.8985		3.8814	1.5156	2.5290	1.9401	5.7219	2.1317	2.1317	2.7802	2.7802	4.1745	4.1745	1.1032	1.1032
C4	4.8985	1.4130	3.8814		2.5290	1.5156	5.7219	1.9401	2.7802	2.7802	2.1317	2.1317	1.1032	1.1032	4.1745	4.1745
C5	2.3696	3.7423	1.5156	2.5290		1.5235	3.2106	4.4525	1.0980	1.0980	2.1671	2.1671	2.7640	2.7640	2.1522	2.1522
C6	3.7423	2.3696	2.5290	1.5156	1.5235		4.4525	3.2106	2.1671	2.1671	1.0980	1.0980	2.1522	2.1522	2.7640	2.7640
H7	0.9651	6.8191	1.9401	5.7219	3.2106	4.4525		7.6121	3.4666	3.4666	4.6579	4.6579	5.8891	5.8891	2.3242	2.3242
H8	6.8191	0.9651	5.7219	1.9401	4.4525	3.2106	7.6121		4.6579	4.6579	3.4666	3.4666	2.3242	2.3242	5.8891	5.8891
H9	2.5804	4.0673	2.1317	2.7802	1.0980	2.1671	3.4666	4.6579		1.7601	2.5268	3.0794	3.1105	2.5597	3.0498	2.4854
H10	2.5804	4.0673	2.1317	2.7802	1.0980	2.1671	3.4666	4.6579	1.7601		3.0794	2.5268	2.5597	3.1105	2.4854	3.0498
H11	4.0673	2.5804	2.7802	2.1317	2.1671	1.0980	4.6579	3.4666	2.5268	3.0794		1.7601	3.0498	2.4854	3.1105	2.5597
H12	4.0673	2.5804	2.7802	2.1317	2.1671	1.0980	4.6579	3.4666	3.0794	2.5268	1.7601		2.4854	3.0498	2.5597	3.1105
H13	5.0222	2.0853	4.1745	1.1032	2.7640	2.1522	5.8891	2.3242	3.1105	2.5597	3.0498	2.4854		1.7746	4.3673	4.7141
H14	5.0222	2.0853	4.1745	1.1032	2.7640	2.1522	5.8891	2.3242	2.5597	3.1105	2.4854	3.0498	1.7746		4.7141	4.3673
H15	2.0853	5.0222	1.1032	4.1745	2.1522	2.7640	2.3242	5.8891	3.0498	2.4854	3.1105	2.5597	4.3673	4.7141		1.7746
H16	2.0853	5.0222	1.1032	4.1745	2.1522	2.7640	2.3242	5.8891	2.4854	3.0498	2.5597	3.1105	4.7141	4.3673	1.7746

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	107.974	O1	C3	H15	111.352
O1	C3	H16	111.352	O2	C4	C6	107.974
O2	C4	H13	111.352	O2	C4	H14	111.352
C3	O1	H7	107.851	C3	C5	C6	112.645
C3	C5	H9	108.241	C3	C5	H10	108.241
C4	O2	H8	107.851	C4	C6	C5	112.645
C4	C6	H11	108.241	C4	C6	H12	108.241
C5	C3	H15	109.532	C5	C3	H16	109.532
C5	C6	H11	110.468	C5	C6	H12	110.468
C6	C4	H13	109.532	C6	C4	H14	109.532
C6	C5	H9	110.468	C6	C5	H10	110.468
H9	C5	H10	106.554	H11	C6	H12	106.554
H13	C4	H14	107.086	H15	C3	H16	107.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.633
2	O	-0.633
3	C	-0.077
4	C	-0.077
5	C	-0.340
6	C	-0.340
7	H	0.408
8	H	0.408
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144

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	-25.979	6.862	0.000
y	6.862	-43.741	0.000
z	0.000	0.000	-37.974

Traceless
	x	y	z
x	14.879	6.862	0.000
y	6.862	-11.765	0.000
z	0.000	0.000	-3.114

Polar
3z²-r²	-6.228
x²-y²	17.762
xy	6.862
xz	0.000
yz	0.000

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

	x	y	z
x	7.888	1.090	0.000
y	1.090	8.187	0.000
z	0.000	0.000	6.386

<r²> (average value of r²) Å²

<r²>	282.935
(<r²>)^1/2	16.821

Conformer 2 ()

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-308.514394
Energy at 298.15K
HF Energy	-308.514394
Nuclear repulsion energy	266.771910

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3628	31.66
2	A	3684	3501	194.04
3	A	3125	2969	53.24
4	A	3113	2959	30.30
5	A	3093	2939	21.11
6	A	3075	2922	22.53
7	A	3069	2917	45.58
8	A	3047	2895	49.05
9	A	3045	2894	39.48
10	A	3020	2870	85.07
11	A	1557	1480	0.72
12	A	1546	1469	1.98
13	A	1516	1440	4.41
14	A	1509	1434	55.68
15	A	1493	1419	30.72
16	A	1478	1404	8.39
17	A	1418	1347	0.81
18	A	1403	1334	8.11
19	A	1393	1324	2.21
20	A	1344	1277	19.06
21	A	1310	1245	4.30
22	A	1282	1219	38.06
23	A	1264	1202	2.15
24	A	1201	1141	7.64
25	A	1166	1108	38.80
26	A	1138	1082	42.72
27	A	1131	1075	18.25
28	A	1055	1003	19.72
29	A	1024	973	58.50
30	A	954	907	3.43
31	A	911	866	1.62
32	A	823	782	1.46
33	A	803	763	0.97
34	A	566	538	49.89
35	A	543	516	51.74
36	A	451	429	2.10
37	A	386	367	155.25
38	A	337	320	2.42
39	A	255	243	2.21
40	A	222	211	35.69
41	A	193	183	4.34
42	A	79	75	10.68

Unscaled Zero Point Vibrational Energy (zpe) 31919.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 30333.5 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 PBE1PBE/6-31G*

A	B	C
0.15613	0.09811	0.07206

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.387	0.007	0.555
C2	-0.604	1.257	0.186
C3	0.724	0.991	-0.531
C4	1.669	0.020	0.166
O5	-1.459	-0.833	-0.596
O6	1.192	-1.309	0.208
H7	-0.885	-0.523	1.376
H8	-2.396	0.287	0.889
H9	-0.424	1.820	1.111
H10	-1.226	1.892	-0.457
H11	0.519	0.612	-1.541
H12	1.244	1.948	-0.665
H13	1.852	0.355	1.199
H14	2.641	0.044	-0.351
H15	-1.993	-1.605	-0.366
H16	0.393	-1.348	-0.346

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5200	2.5694	3.0804	1.4265	2.9156	1.0980	1.0996	2.1264	2.1451	2.8963	3.4894	3.3206	4.1289	1.9529	2.4117
C2	1.5200		1.5320	2.5875	2.3891	3.1314	2.1590	2.1556	1.0982	1.0971	2.1581	2.1485	2.8059	3.5058	3.2282	2.8393
C3	2.5694	1.5320		1.5236	2.8454	2.4604	2.9181	3.4995	2.1686	2.1495	1.0980	1.0977	2.1612	2.1462	3.7611	2.3697
C4	3.0804	2.5875	1.5236		3.3308	1.4126	2.8778	4.1377	2.9183	3.5034	2.1413	2.1424	1.1014	1.1015	4.0414	1.9398
O5	1.4265	2.3891	2.8454	3.3308		2.8108	2.0764	2.0824	3.3198	2.7380	2.6253	3.8789	3.9494	4.2005	0.9662	1.9389
O6	2.9156	3.1314	2.4604	1.4126	2.8108		2.5089	3.9856	3.6356	4.0660	2.6829	3.3725	2.0460	2.0600	3.2494	0.9728
H7	1.0980	2.1590	2.9181	2.8778	2.0764	2.5089		1.7822	2.4023	3.0502	3.4297	3.8475	2.8801	3.9672	2.3302	2.2975
H8	1.0996	2.1556	3.4995	4.1377	2.0824	3.9856	1.7822		2.5072	2.3987	3.8087	4.2922	4.2603	5.1937	2.3058	3.4612
H9	2.1264	1.0982	2.1686	2.9183	3.3198	3.6356	2.4023	2.5072		1.7624	3.0631	2.4402	2.7090	3.8331	4.0460	3.5818
H10	2.1451	1.0971	2.1495	3.5034	2.7380	4.0660	3.0502	2.3987	1.7624		2.4207	2.4794	3.8186	4.2878	3.5808	3.6239
H11	2.8963	2.1581	1.0980	2.1413	2.6253	2.6829	3.4297	3.8087	3.0631	2.4207		1.7547	3.0578	2.4986	3.5499	2.2987
H12	3.4894	2.1485	1.0977	2.1424	3.8789	3.3725	3.8475	4.2922	2.4402	2.4794	1.7547		2.5269	2.3832	4.8156	3.4195
H13	3.3206	2.8059	2.1612	1.1014	3.9494	2.0460	2.8801	4.2603	2.7090	3.8186	3.0578	2.5269		1.7670	4.5907	2.7234
H14	4.1289	3.5058	2.1462	1.1015	4.2005	2.0600	3.9672	5.1937	3.8331	4.2878	2.4986	2.3832	1.7670		4.9189	2.6445
H15	1.9529	3.2282	3.7611	4.0414	0.9662	3.2494	2.3302	2.3058	4.0460	3.5808	3.5499	4.8156	4.5907	4.9189		2.3998
H16	2.4117	2.8393	2.3697	1.9398	1.9389	0.9728	2.2975	3.4612	3.5818	3.6239	2.2987	3.4195	2.7234	2.6445	2.3998

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	29.997	O1	C3	H15	28.817
O1	C3	H16	58.288	O2	C4	C6	98.772
O2	C4	H13	89.642	O2	C4	H14	140.243
C3	O1	H7	97.206	C3	C5	C6	51.565
C3	C5	H9	40.271	C3	C5	H10	45.233
C4	O2	H8	121.199	C4	C6	C5	98.677
C4	C6	H11	52.557	C4	C6	H12	22.863
C5	C3	H15	5.403	C5	C3	H16	42.437
C5	C6	H11	57.037	C5	C6	H12	77.112
C6	C4	H13	108.311	C6	C4	H14	109.418
C6	C5	H9	72.204	C6	C5	H10	94.229
H9	C5	H10	32.031	H11	C6	H12	31.115
H13	C4	H14	106.667	H15	C3	H16	38.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.328
3	C	-0.388
4	C	-0.047
5	O	-0.638
6	O	-0.672
7	H	0.183
8	H	0.160
9	H	0.170
10	H	0.178
11	H	0.188
12	H	0.171
13	H	0.146
14	H	0.150
15	H	0.421
16	H	0.431

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

	x	y	z	Total
	-2.112	0.984	0.365	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.850	6.101	-2.298
y	6.101	-37.082	1.112
z	-2.298	1.112	-38.490

Traceless
	x	y	z
x	1.936	6.101	-2.298
y	6.101	0.088	1.112
z	-2.298	1.112	-2.024

Polar
3z²-r²	-4.049
x²-y²	1.232
xy	6.101
xz	-2.298
yz	1.112

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

	x	y	z
x	8.148	0.286	-0.132
y	0.286	7.386	0.091
z	-0.132	0.091	6.672

<r²> (average value of r²) Å²

<r²>	176.150
(<r²>)^1/2	13.272

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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