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 B3LYP/TZVP

	hartrees
Energy at 0K	-308.999534
Energy at 298.15K	-309.011085
HF Energy	-308.999534
Nuclear repulsion energy	244.447037

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3822	3689	0.00
2	A_g	3025	2920	0.00
3	A_g	2976	2873	0.00
4	A_g	1529	1476	0.00
5	A_g	1498	1446	0.00
6	A_g	1458	1407	0.00
7	A_g	1391	1343	0.00
8	A_g	1263	1219	0.00
9	A_g	1063	1026	0.00
10	A_g	1052	1016	0.00
11	A_g	1024	989	0.00
12	A_g	362	350	0.00
13	A_g	338	326	0.00
14	A_u	3080	2973	86.03
15	A_u	3002	2898	80.95
16	A_u	1331	1285	2.18
17	A_u	1221	1179	2.21
18	A_u	952	919	1.90
19	A_u	769	743	0.55
20	A_u	255	246	245.31
21	A_u	92	89	20.36
22	A_u	81	78	4.92
23	B_g	3055	2949	0.00
24	B_g	3004	2900	0.00
25	B_g	1322	1276	0.00
26	B_g	1292	1248	0.00
27	B_g	1180	1139	0.00
28	B_g	826	797	0.00
29	B_g	250	241	0.00
30	B_g	153	147	0.00
31	B_u	3821	3689	51.09
32	B_u	3034	2929	70.10
33	B_u	2976	2873	104.13
34	B_u	1535	1482	6.78
35	B_u	1507	1455	3.22
36	B_u	1461	1410	14.49
37	B_u	1314	1268	52.85
38	B_u	1211	1169	59.53
39	B_u	1055	1019	217.85
40	B_u	982	948	1.75
41	B_u	523	505	41.94
42	B_u	141	136	6.72

Unscaled Zero Point Vibrational Energy (zpe) 31110.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 30034.3 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 B3LYP/TZVP

A	B	C
0.57633	0.03807	0.03669

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.479	2.701	0.000
O2	-1.479	-2.701	0.000
C3	1.479	1.264	0.000
C4	-1.479	-1.264	0.000
C5	0.040	0.770	0.000
C6	-0.040	-0.770	0.000
H7	2.391	3.015	0.000
H8	-2.391	-3.015	0.000
H9	-0.459	1.172	0.885
H10	-0.459	1.172	-0.885
H11	0.459	-1.172	0.885
H12	0.459	-1.172	-0.885
H13	-1.989	-0.875	-0.889
H14	-1.989	-0.875	0.889
H15	1.989	0.875	-0.889
H16	1.989	0.875	0.889

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1595	1.4377	4.9469	2.4085	3.7891	0.9644	6.9031	2.6224	2.6224	4.1017	4.1017	5.0606	5.0606	2.0941	2.0941
O2	6.1595		4.9469	1.4377	3.7891	2.4085	6.9031	0.9644	4.1017	4.1017	2.6224	2.6224	2.0941	2.0941	5.0606	5.0606
C3	1.4377	4.9469		3.8907	1.5210	2.5384	1.9745	5.7692	2.1320	2.1320	2.7847	2.7847	4.1705	4.1705	1.0959	1.0959
C4	4.9469	1.4377	3.8907		2.5384	1.5210	5.7692	1.9745	2.7847	2.7847	2.1320	2.1320	1.0959	1.0959	4.1705	4.1705
C5	2.4085	3.7891	1.5210	2.5384		1.5416	3.2506	4.4984	1.0922	1.0922	2.1740	2.1740	2.7595	2.7595	2.1445	2.1445
C6	3.7891	2.4085	2.5384	1.5210	1.5416		4.4984	3.2506	2.1740	2.1740	1.0922	1.0922	2.1445	2.1445	2.7595	2.7595
H7	0.9644	6.9031	1.9745	5.7692	3.2506	4.4984		7.6960	3.5072	3.5072	4.6951	4.6951	5.9253	5.9253	2.3516	2.3516
H8	6.9031	0.9644	5.7692	1.9745	4.4984	3.2506	7.6960		4.6951	4.6951	3.5072	3.5072	2.3516	2.3516	5.9253	5.9253
H9	2.6224	4.1017	2.1320	2.7847	1.0922	2.1740	3.5072	4.6951		1.7690	2.5165	3.0761	3.1106	2.5558	3.0371	2.4658
H10	2.6224	4.1017	2.1320	2.7847	1.0922	2.1740	3.5072	4.6951	1.7690		3.0761	2.5165	2.5558	3.1106	2.4658	3.0371
H11	4.1017	2.6224	2.7847	2.1320	2.1740	1.0922	4.6951	3.5072	2.5165	3.0761		1.7690	3.0371	2.4658	3.1106	2.5558
H12	4.1017	2.6224	2.7847	2.1320	2.1740	1.0922	4.6951	3.5072	3.0761	2.5165	1.7690		2.4658	3.0371	2.5558	3.1106
H13	5.0606	2.0941	4.1705	1.0959	2.7595	2.1445	5.9253	2.3516	3.1106	2.5558	3.0371	2.4658		1.7772	4.3465	4.6958
H14	5.0606	2.0941	4.1705	1.0959	2.7595	2.1445	5.9253	2.3516	2.5558	3.1106	2.4658	3.0371	1.7772		4.6958	4.3465
H15	2.0941	5.0606	1.0959	4.1705	2.1445	2.7595	2.3516	5.9253	3.0371	2.4658	3.1106	2.5558	4.3465	4.6958		1.7772
H16	2.0941	5.0606	1.0959	4.1705	2.1445	2.7595	2.3516	5.9253	2.4658	3.0371	2.5558	3.1106	4.6958	4.3465	1.7772

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	108.951	O1	C3	H15	110.768
O1	C3	H16	110.768	O2	C4	C6	108.951
O2	C4	H13	110.768	O2	C4	H14	110.768
C3	O1	H7	108.976	C3	C5	C6	111.957
C3	C5	H9	108.218	C3	C5	H10	108.218
C4	O2	H8	108.976	C4	C6	C5	111.957
C4	C6	H11	108.218	C4	C6	H12	108.218
C5	C3	H15	108.978	C5	C3	H16	108.978
C5	C6	H11	110.093	C5	C6	H12	110.093
C6	C4	H13	108.978	C6	C4	H14	108.978
C6	C5	H9	110.093	C6	C5	H10	110.093
H9	C5	H10	108.157	H11	C6	H12	108.157
H13	C4	H14	108.359	H15	C3	H16	108.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.375
2	O	-0.375
3	C	-0.121
4	C	-0.121
5	C	-0.171
6	C	-0.171
7	H	0.264
8	H	0.264
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.095
14	H	0.095
15	H	0.095
16	H	0.095

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	-26.964	6.739	0.000
y	6.739	-46.342	0.000
z	0.000	0.000	-38.884

Traceless
	x	y	z
x	15.649	6.739	0.000
y	6.739	-13.417	0.000
z	0.000	0.000	-2.231

Polar
3z²-r²	-4.463
x²-y²	19.377
xy	6.739
xz	0.000
yz	0.000

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

	x	y	z
x	8.918	1.147	0.000
y	1.147	9.403	0.000
z	0.000	0.000	7.354

<r²> (average value of r²) Å²

<r²>	286.592
(<r²>)^1/2	16.929

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-309.000495
Energy at 298.15K
HF Energy	-309.000495
Nuclear repulsion energy	264.202844

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3687	35.48
2	A	3710	3582	173.17
3	A	3073	2967	59.76
4	A	3062	2956	38.50
5	A	3043	2937	28.07
6	A	3036	2931	39.33
7	A	3026	2921	46.55
8	A	3016	2911	22.20
9	A	3010	2905	40.78
10	A	2990	2886	61.31
11	A	1527	1475	1.79
12	A	1524	1471	2.10
13	A	1492	1440	6.33
14	A	1485	1433	13.92
15	A	1459	1409	29.58
16	A	1454	1404	21.48
17	A	1397	1348	0.82
18	A	1394	1345	2.39
19	A	1363	1316	11.11
20	A	1327	1282	10.96
21	A	1295	1250	3.09
22	A	1262	1218	39.33
23	A	1251	1208	2.12
24	A	1185	1144	7.28
25	A	1141	1101	3.48
26	A	1100	1062	54.06
27	A	1085	1047	17.12
28	A	1027	992	23.61
29	A	990	955	95.44
30	A	943	910	1.48
31	A	887	856	3.36
32	A	796	768	0.93
33	A	788	761	0.92
34	A	552	532	12.50
35	A	481	464	65.37
36	A	448	432	1.81
37	A	347	335	103.71
38	A	335	323	34.03
39	A	243	235	2.62
40	A	192	185	29.04
41	A	161	156	7.28
42	A	30	29	17.99

Unscaled Zero Point Vibrational Energy (zpe) 31370.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 30285.2 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 B3LYP/TZVP

A	B	C
0.15459	0.09441	0.06940

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	-0.003	0.512
C2	-0.731	1.254	0.044
C3	0.684	1.039	-0.518
C4	1.593	0.135	0.319
O5	-1.334	-1.039	-0.475
O6	1.418	-1.251	0.044
H7	-1.041	-0.341	1.471
H8	-2.513	0.235	0.683
H9	-0.688	1.935	0.902
H10	-1.347	1.757	-0.709
H11	0.627	0.617	-1.525
H12	1.159	2.019	-0.630
H13	1.421	0.347	1.387
H14	2.642	0.374	0.123
H15	-1.946	-1.756	-0.278
H16	0.475	-1.416	-0.125

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5253	2.5943	3.0587	1.4357	3.1687	1.0987	1.0961	2.1211	2.1455	2.9793	3.4982	3.0282	4.1343	1.9839	2.4765
C2	1.5253		1.5384	2.5944	2.4274	3.3008	2.1624	2.1494	1.0958	1.0949	2.1710	2.1479	2.6944	3.4873	3.2621	2.9353
C3	2.5943	1.5384		1.5305	2.8972	2.4688	2.9724	3.5084	2.1683	2.1628	1.0933	1.0951	2.1561	2.1644	3.8453	2.4951
C4	3.0587	2.5944	1.5305		3.2520	1.4233	2.9138	4.1228	2.9633	3.5113	2.1366	2.1540	1.1020	1.0937	4.0564	1.9628
O5	1.4357	2.4274	2.8972	3.2520		2.8088	2.0884	2.0867	3.3402	2.8064	2.7737	3.9489	3.6024	4.2617	0.9627	1.8809
O6	3.1687	3.3008	2.4688	1.4233	2.8088		2.9857	4.2508	3.9139	4.1544	2.5641	3.3485	2.0869	2.0351	3.4170	0.9725
H7	1.0987	2.1624	2.9724	2.9138	2.0884	2.9857		1.7659	2.3717	3.0412	3.5605	3.8502	2.5576	3.9865	2.4257	2.4501
H8	1.0961	2.1494	3.5084	4.1228	2.0867	4.2508	1.7659		2.5030	2.3697	3.8575	4.2882	3.9978	5.1868	2.2830	3.5081
H9	2.1211	1.0958	2.1683	2.9633	3.3402	3.9139	2.3717	2.5030		1.7496	3.0586	2.4013	2.6842	3.7592	4.0740	3.6926
H10	2.1455	1.0949	2.1628	3.5113	2.8064	4.1544	3.0412	2.3697	1.7496		2.4209	2.5205	3.7474	4.3029	3.5902	3.7056
H11	2.9793	2.1710	1.0933	2.1366	2.7737	2.5641	3.5605	3.8575	3.0586	2.4209		1.7460	3.0300	2.6141	3.7158	2.4736
H12	3.4982	2.1479	1.0951	2.1540	3.9489	3.3485	3.8502	4.2882	2.4013	2.5205	1.7460		2.6332	2.3396	4.9007	3.5392
H13	3.0282	2.6944	2.1561	1.1020	3.6024	2.0869	2.5576	3.9978	2.6842	3.7474	3.0300	2.6332		1.7574	4.3047	2.5076
H14	4.1343	3.4873	2.1644	1.0937	4.2617	2.0351	3.9865	5.1868	3.7592	4.3029	2.6141	2.3396	1.7574		5.0738	2.8215
H15	1.9839	3.2621	3.8453	4.0564	0.9627	3.4170	2.4257	2.2830	4.0740	3.5902	3.7158	4.9007	4.3047	5.0738		2.4493
H16	2.4765	2.9353	2.4951	1.9628	1.8809	0.9725	2.4501	3.5081	3.6926	3.7056	2.4736	3.5392	2.5076	2.8215	2.4493

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	29.660	O1	C3	H15	28.216
O1	C3	H16	58.195	O2	C4	C6	106.838
O2	C4	H13	83.118	O2	C4	H14	138.257
C3	O1	H7	99.064	C3	C5	C6	51.244
C3	C5	H9	39.896	C3	C5	H10	44.532
C4	O2	H8	120.422	C4	C6	C5	94.738
C4	C6	H11	56.434	C4	C6	H12	25.566
C5	C3	H15	2.868	C5	C3	H16	39.960
C5	C6	H11	61.962	C5	C6	H12	79.251
C6	C4	H13	110.825	C6	C4	H14	107.186
C6	C5	H9	78.543	C6	C5	H10	95.437
H9	C5	H10	31.578	H11	C6	H12	30.874
H13	C4	H14	106.331	H15	C3	H16	38.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.175
3	C	-0.288
4	C	-0.057
5	O	-0.413
6	O	-0.391
7	H	0.148
8	H	0.118
9	H	0.117
10	H	0.121
11	H	0.139
12	H	0.120
13	H	0.092
14	H	0.109
15	H	0.278
16	H	0.278

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

	x	y	z	Total
	-2.219	1.313	0.568	2.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.885	6.414	-2.420
y	6.414	-38.479	0.784
z	-2.420	0.784	-39.579

Traceless
	x	y	z
x	2.144	6.414	-2.420
y	6.414	-0.247	0.784
z	-2.420	0.784	-1.897

Polar
3z²-r²	-3.795
x²-y²	1.594
xy	6.414
xz	-2.420
yz	0.784

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

	x	y	z
x	9.190	0.237	-0.151
y	0.237	8.527	0.077
z	-0.151	0.077	7.715

<r²> (average value of r²) Å²

<r²>	181.441
(<r²>)^1/2	13.470

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

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