CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-307.115432
Energy at 298.15K	-307.127404
HF Energy	-307.115432
Nuclear repulsion energy	246.354793

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4169	3788	0.00
2	A_g	3170	2881	0.00
3	A_g	3139	2852	0.00
4	A_g	1657	1505	0.00
5	A_g	1621	1472	0.00
6	A_g	1600	1454	0.00
7	A_g	1515	1377	0.00
8	A_g	1360	1236	0.00
9	A_g	1174	1067	0.00
10	A_g	1120	1017	0.00
11	A_g	1111	1009	0.00
12	A_g	387	352	0.00
13	A_g	363	330	0.00
14	A_u	3225	2931	142.09
15	A_u	3160	2871	78.40
16	A_u	1442	1310	0.84
17	A_u	1332	1210	6.99
18	A_u	1023	929	2.91
19	A_u	812	737	0.07
20	A_u	290	263	279.36
21	A_u	102	93	20.98
22	A_u	88	80	6.38
23	B_g	3197	2905	0.00
24	B_g	3164	2875	0.00
25	B_g	1429	1299	0.00
26	B_g	1404	1276	0.00
27	B_g	1284	1167	0.00
28	B_g	881	801	0.00
29	B_g	283	258	0.00
30	B_g	169	153	0.00
31	B_u	4169	3788	111.24
32	B_u	3176	2886	101.20
33	B_u	3139	2852	103.72
34	B_u	1660	1508	8.50
35	B_u	1629	1481	4.77
36	B_u	1595	1449	19.98
37	B_u	1421	1291	74.60
38	B_u	1298	1180	106.27
39	B_u	1178	1071	220.83
40	B_u	1048	952	1.03
41	B_u	560	509	42.55
42	B_u	151	137	7.64

Unscaled Zero Point Vibrational Energy (zpe) 33346.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 30298.6 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 HF/TZVP

A	B	C
0.58792	0.03851	0.03713

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.472	2.681	0.000
O2	-1.472	-2.681	0.000
C3	1.472	1.264	0.000
C4	-1.472	-1.264	0.000
C5	0.039	0.768	0.000
C6	-0.039	-0.768	0.000
H7	2.356	3.002	0.000
H8	-2.356	-3.002	0.000
H9	-0.456	1.168	0.877
H10	-0.456	1.168	-0.877
H11	0.456	-1.168	0.877
H12	0.456	-1.168	-0.877
H13	-1.983	-0.888	-0.882
H14	-1.983	-0.888	0.882
H15	1.983	0.888	-0.882
H16	1.983	0.888	0.882

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1168	1.4171	4.9220	2.3897	3.7656	0.9409	6.8517	2.6029	2.6029	4.0763	4.0763	5.0449	5.0449	2.0626	2.0626
O2	6.1168		4.9220	1.4171	3.7656	2.3897	6.8517	0.9409	4.0763	4.0763	2.6029	2.6029	2.0626	2.0626	5.0449	5.0449
C3	1.4171	4.9220		3.8798	1.5156	2.5323	1.9499	5.7313	2.1203	2.1203	2.7776	2.7776	4.1646	4.1646	1.0865	1.0865
C4	4.9220	1.4171	3.8798		2.5323	1.5156	5.7313	1.9499	2.7776	2.7776	2.1203	2.1203	1.0865	1.0865	4.1646	4.1646
C5	2.3897	3.7656	1.5156	2.5323		1.5381	3.2181	4.4665	1.0841	1.0841	2.1661	2.1661	2.7588	2.7588	2.1377	2.1377
C6	3.7656	2.3897	2.5323	1.5156	1.5381		4.4665	3.2181	2.1661	2.1661	1.0841	1.0841	2.1377	2.1377	2.7588	2.7588
H7	0.9409	6.8517	1.9499	5.7313	3.2181	4.4665		7.6320	3.4701	3.4701	4.6654	4.6654	5.8938	5.8938	2.3204	2.3204
H8	6.8517	0.9409	5.7313	1.9499	4.4665	3.2181	7.6320		4.6654	4.6654	3.4701	3.4701	2.3204	2.3204	5.8938	5.8938
H9	2.6029	4.0763	2.1203	2.7776	1.0841	2.1661	3.4701	4.6654		1.7541	2.5083	3.0608	3.1068	2.5610	3.0205	2.4555
H10	2.6029	4.0763	2.1203	2.7776	1.0841	2.1661	3.4701	4.6654	1.7541		3.0608	2.5083	2.5610	3.1068	2.4555	3.0205
H11	4.0763	2.6029	2.7776	2.1203	2.1661	1.0841	4.6654	3.4701	2.5083	3.0608		1.7541	3.0205	2.4555	3.1068	2.5610
H12	4.0763	2.6029	2.7776	2.1203	2.1661	1.0841	4.6654	3.4701	3.0608	2.5083	1.7541		2.4555	3.0205	2.5610	3.1068
H13	5.0449	2.0626	4.1646	1.0865	2.7588	2.1377	5.8938	2.3204	3.1068	2.5610	3.0205	2.4555		1.7637	4.3457	4.6899
H14	5.0449	2.0626	4.1646	1.0865	2.7588	2.1377	5.8938	2.3204	2.5610	3.1068	2.4555	3.0205	1.7637		4.6899	4.3457
H15	2.0626	5.0449	1.0865	4.1646	2.1377	2.7588	2.3204	5.8938	3.0205	2.4555	3.1068	2.5610	4.3457	4.6899		1.7637
H16	2.0626	5.0449	1.0865	4.1646	2.1377	2.7588	2.3204	5.8938	2.4555	3.0205	2.5610	3.1068	4.6899	4.3457	1.7637

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	109.094	O1	C3	H15	110.241
O1	C3	H16	110.241	O2	C4	C6	109.094
O2	C4	H13	110.241	O2	C4	H14	110.241
C3	O1	H7	109.921	C3	C5	C6	112.038
C3	C5	H9	108.149	C3	C5	H10	108.149
C4	O2	H8	109.921	C4	C6	C5	112.038
C4	C6	H11	108.149	C4	C6	H12	108.149
C5	C3	H15	109.366	C5	C3	H16	109.366
C5	C6	H11	110.190	C5	C6	H12	110.190
C6	C4	H13	109.366	C6	C4	H14	109.366
C6	C5	H9	110.190	C6	C5	H10	110.190
H9	C5	H10	108.004	H11	C6	H12	108.004
H13	C4	H14	108.514	H15	C3	H16	108.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.424
2	O	-0.424
3	C	-0.006
4	C	-0.006
5	C	-0.087
6	C	-0.087
7	H	0.272
8	H	0.272
9	H	0.069
10	H	0.069
11	H	0.069
12	H	0.069
13	H	0.053
14	H	0.053
15	H	0.053
16	H	0.053

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	-26.227	6.863	0.000
y	6.863	-46.471	0.000
z	0.000	0.000	-38.362

Traceless
	x	y	z
x	16.189	6.863	0.000
y	6.863	-14.176	0.000
z	0.000	0.000	-2.013

Polar
3z²-r²	-4.027
x²-y²	20.243
xy	6.863
xz	0.000
yz	0.000

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

	x	y	z
x	8.006	0.900	0.000
y	0.900	8.410	0.000
z	0.000	0.000	6.794

<r²> (average value of r²) Å²

<r²>	283.258
(<r²>)^1/2	16.830

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-307.114086
Energy at 298.15K
HF Energy	-307.114086
Nuclear repulsion energy	263.693789

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4170	3789	58.59
2	A	4148	3769	55.65
3	A	3227	2932	81.03
4	A	3217	2923	83.47
5	A	3197	2905	6.03
6	A	3192	2900	31.33
7	A	3173	2883	32.60
8	A	3165	2876	134.61
9	A	3150	2862	7.79
10	A	3146	2859	58.02
11	A	1656	1505	3.21
12	A	1649	1498	0.64
13	A	1613	1465	8.63
14	A	1602	1456	7.83
15	A	1594	1448	1.94
16	A	1570	1426	49.08
17	A	1533	1393	1.71
18	A	1510	1372	4.21
19	A	1473	1338	15.88
20	A	1434	1303	16.11
21	A	1408	1280	10.71
22	A	1367	1242	1.77
23	A	1350	1227	58.55
24	A	1245	1131	23.48
25	A	1233	1120	7.33
26	A	1200	1091	80.42
27	A	1189	1080	43.31
28	A	1121	1018	11.15
29	A	1084	985	76.82
30	A	1006	914	1.22
31	A	956	868	5.08
32	A	864	785	1.26
33	A	838	762	0.95
34	A	577	524	9.71
35	A	481	437	9.03
36	A	361	328	26.11
37	A	357	324	7.64
38	A	295	268	159.19
39	A	262	238	71.89
40	A	227	206	60.27
41	A	117	106	10.33
42	A	59	54	25.01

Unscaled Zero Point Vibrational Energy (zpe) 33507.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 30444.5 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 HF/TZVP

A	B	C
0.16294	0.08696	0.06786

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	-0.004	0.500
C2	-0.732	1.246	0.037
C3	0.685	1.031	-0.510
C4	1.588	0.133	0.328
O5	-1.327	-1.039	-0.457
O6	1.422	-1.232	0.034
H7	-1.074	-0.337	1.458
H8	-2.514	0.229	0.642
H9	-0.697	1.924	0.886
H10	-1.334	1.741	-0.719
H11	0.638	0.616	-1.510
H12	1.155	2.005	-0.610
H13	1.398	0.321	1.385
H14	2.626	0.382	0.152
H15	-1.931	-1.740	-0.281
H16	0.509	-1.409	-0.155

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5210	2.5915	3.0601	1.4166	3.1715	1.0863	1.0846	2.1111	2.1327	2.9743	3.4828	3.0137	4.1237	1.9598	2.5094
C2	1.5210		1.5353	2.5898	2.4124	3.2840	2.1540	2.1388	1.0869	1.0854	2.1609	2.1347	2.6853	3.4700	3.2334	2.9370
C3	2.5915	1.5353		1.5247	2.8873	2.4417	2.9737	3.4943	2.1586	2.1504	1.0832	1.0855	2.1459	2.1509	3.8180	2.4717
C4	3.0601	2.5898	1.5247		3.2378	1.4061	2.9295	4.1149	2.9563	3.4953	2.1249	2.1384	1.0896	1.0826	4.0321	1.9426
O5	1.4166	2.4124	2.8873	3.2378		2.7991	2.0555	2.0561	3.3139	2.7922	2.7762	3.9302	3.5590	4.2443	0.9422	1.8966
O6	3.1715	3.2840	2.4417	1.4061	2.7991		3.0102	4.2427	3.8960	4.1233	2.5330	3.3113	2.0582	2.0169	3.4059	0.9493
H7	1.0863	2.1540	2.9737	2.9295	2.0555	3.0102		1.7489	2.3624	3.0201	3.5565	3.8378	2.5593	3.9896	2.3929	2.5018
H8	1.0846	2.1388	3.4943	4.1149	2.0561	4.2427	1.7489		2.4970	2.3518	3.8364	4.2642	3.9832	5.1661	2.2516	3.5296
H9	2.1111	1.0869	2.1586	2.9563	3.3139	3.8960	2.3624	2.4970		1.7362	3.0388	2.3821	2.6849	3.7367	4.0387	3.6942
H10	2.1327	1.0854	2.1504	3.4953	2.7922	4.1233	3.0201	2.3518	1.7362		2.4039	2.5049	3.7289	4.2762	3.5589	3.6922
H11	2.9743	2.1609	1.0832	2.1249	2.7762	2.5330	3.5565	3.8364	3.0388	2.4039		1.7336	3.0075	2.6017	3.6962	2.4395
H12	3.4828	2.1347	1.0855	2.1384	3.9302	3.3113	3.8378	4.2642	2.3821	2.5049	1.7336		2.6220	2.3194	4.8636	3.5037
H13	3.0137	2.6853	2.1459	1.0896	3.5590	2.0582	2.5593	3.9832	2.6849	3.7289	3.0075	2.6220		1.7416	4.2547	2.4806
H14	4.1237	3.4700	2.1509	1.0826	4.2443	2.0169	3.9896	5.1661	3.7367	4.2762	2.6017	2.3194	1.7416		5.0453	2.7897
H15	1.9598	3.2334	3.8180	4.0321	0.9422	3.4059	2.3929	2.2516	4.0387	3.5589	3.6962	4.8636	4.2547	5.0453		2.4654
H16	2.5094	2.9370	2.4717	1.9426	1.8966	0.9493	2.5018	3.5296	3.6942	3.6922	2.4395	3.5037	2.4806	2.7897	2.4654

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	29.338	O1	C3	H15	28.123
O1	C3	H16	59.364	O2	C4	C6	106.763
O2	C4	H13	83.047	O2	C4	H14	137.925
C3	O1	H7	99.678	C3	C5	C6	50.829
C3	C5	H9	40.002	C3	C5	H10	44.458
C4	O2	H8	120.670	C4	C6	C5	94.893
C4	C6	H11	57.017	C4	C6	H12	26.003
C5	C3	H15	2.536	C5	C3	H16	40.528
C5	C6	H11	62.519	C5	C6	H12	79.577
C6	C4	H13	110.474	C6	C4	H14	107.569
C6	C5	H9	78.692	C6	C5	H10	95.028
H9	C5	H10	31.590	H11	C6	H12	31.025
H13	C4	H14	106.604	H15	C3	H16	39.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	-0.090
3	C	-0.172
4	C	0.034
5	O	-0.461
6	O	-0.439
7	H	0.100
8	H	0.065
9	H	0.069
10	H	0.079
11	H	0.091
12	H	0.080
13	H	0.058
14	H	0.068
15	H	0.276
16	H	0.283

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

	x	y	z	Total
	-1.293	0.774	0.138	1.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.698	5.621	-3.512
y	5.621	-37.140	2.101
z	-3.512	2.101	-39.035

Traceless
	x	y	z
x	1.389	5.621	-3.512
y	5.621	0.727	2.101
z	-3.512	2.101	-2.116

Polar
3z²-r²	-4.232
x²-y²	0.442
xy	5.621
xz	-3.512
yz	2.101

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

	x	y	z
x	8.158	0.282	-0.145
y	0.282	7.684	0.102
z	-0.145	0.102	7.191

<r²> (average value of r²) Å²

<r²>	185.174
(<r²>)^1/2	13.608

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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