CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-551.353736
Energy at 298.15K	-551.358873
Nuclear repulsion energy	194.876596

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3132	6.39
2	A	3211	3099	1.93
3	A	3161	3050	0.00
4	A	1685	1626	4.73
5	A	1475	1423	10.39
6	A	1325	1279	4.80
7	A	1081	1043	1.27
8	A	1016	981	8.81
9	A	979	944	27.99
10	A	692	667	5.93
11	A	616	594	11.94
12	A	365	353	0.64
13	A	180	173	0.08
14	A	66	63	0.19
15	A	3246	3132	6.55
16	A	3209	3096	7.26
17	A	3161	3050	1.90
18	A	1671	1612	68.58
19	A	1468	1416	4.58
20	A	1309	1263	34.11
21	A	1069	1031	6.62
22	A	1008	972	71.95
23	A	979	944	63.81
24	A	648	625	20.50
25	A	610	589	21.94
26	A	405	390	0.67
27	A	56	54	3.13

Unscaled Zero Point Vibrational Energy (zpe) 18967.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18301.5 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 B3LYP/3-21G

A	B	C
0.48268	0.06578	0.06026

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.727
C2	0.000	1.410	-0.463
C3	0.000	-1.410	-0.463
C4	0.709	2.510	-0.239
C5	-0.709	-2.510	-0.239
H6	-0.664	1.290	-1.311
H7	0.664	-1.290	-1.311
H8	0.641	3.362	-0.908
H9	1.371	2.603	0.615
H10	-0.641	-3.362	-0.908
H11	-1.371	-2.603	0.615

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8452	1.8452	2.7814	2.7814	2.5014	2.5014	3.7932	2.9439	3.7932	2.9439
C2	1.8452		2.8203	1.3274	3.9898	1.0837	2.9066	2.1021	2.1128	4.8356	4.3756
C3	1.8452	2.8203		3.9898	1.3274	2.9066	1.0837	4.8356	4.3756	2.1021	2.1128
C4	2.7814	1.3274	3.9898		5.2161	2.1267	3.9478	1.0854	1.0847	6.0621	5.5853
C5	2.7814	3.9898	1.3274	5.2161		3.9478	2.1267	6.0621	5.5853	1.0854	1.0847
H6	2.5014	1.0837	2.9066	2.1267	3.9478		2.9012	2.4821	3.0943	4.6692	4.4000
H7	2.5014	2.9066	1.0837	3.9478	2.1267	2.9012		4.6692	4.4000	2.4821	3.0943
H8	3.7932	2.1021	4.8356	1.0854	6.0621	2.4821	4.6692		1.8517	6.8453	6.4767
H9	2.9439	2.1128	4.3756	1.0847	5.5853	3.0943	4.4000	1.8517		6.4767	5.8835
H10	3.7932	4.8356	2.1021	6.0621	1.0854	4.6692	2.4821	6.8453	6.4767		1.8517
H11	2.9439	4.3756	2.1128	5.5853	1.0847	4.4000	3.0943	6.4767	5.8835	1.8517

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	121.633	S1	C2	H6	114.803
S1	C3	C5	121.633	S1	C3	H7	114.803
C2	S1	C3	99.674	C2	C4	H8	120.878
C2	C4	H9	121.980	C3	C5	H10	120.878
C3	C5	H11	121.980	C4	C2	H6	123.458
C5	C3	H7	123.458	H8	C4	H9	117.139
H10	C5	H11	117.139

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	S	0.398	-0.120
2	C	-0.484	-0.113
3	C	-0.484	-0.121
4	C	-0.353	-0.344
5	C	-0.353	-0.338
6	H	0.228	0.165
7	H	0.228	0.169
8	H	0.203	0.161
9	H	0.207	0.191
10	H	0.203	0.159
11	H	0.207	0.191

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	-1.482	1.482
CHELPG
AIM
ESP	-0.000	-0.002	-1.486	1.486

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	5.189	3.342	0.000
y	3.342	13.883	0.000
z	0.000	0.000	6.331

<r²> (average value of r²) Å²

<r²>	190.747
(<r²>)^1/2	13.811

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-551.354860
Energy at 298.15K	-551.360214
HF Energy	-551.354860
Nuclear repulsion energy	198.415561

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3134	8.29
2	A	3248	3134	3.57
3	A	3217	3104	2.57
4	A	3205	3093	3.20
5	A	3164	3053	0.73
6	A	3161	3050	1.28
7	A	1679	1620	28.66
8	A	1672	1613	27.64
9	A	1474	1422	3.55
10	A	1470	1418	8.83
11	A	1328	1281	3.61
12	A	1318	1271	22.89
13	A	1087	1049	11.55
14	A	1068	1031	9.54
15	A	1018	982	24.03
16	A	1005	970	41.00
17	A	986	952	45.16
18	A	956	923	53.10
19	A	678	654	16.48
20	A	638	616	4.83
21	A	626	604	20.89
22	A	608	587	14.40
23	A	443	427	0.69
24	A	372	358	0.81
25	A	208	201	0.95
26	A	132	128	3.48
27	A	69	67	1.81

Unscaled Zero Point Vibrational Energy (zpe) 19038.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18370.0 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/3-21G

A	B	C
0.23864	0.09185	0.06959

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.002	-1.027	-0.012
C2	1.128	0.363	0.419
C3	-1.621	-0.159	-0.016
C4	2.262	0.576	-0.238
C5	-1.794	1.153	-0.131
H6	0.816	0.940	1.283
H7	-2.440	-0.859	0.090
H8	2.958	1.343	0.088
H9	2.539	-0.008	-1.108
H10	-0.964	1.838	-0.264
H11	-2.790	1.582	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8399	1.8408	2.7795	2.8273	2.4917	2.4503	3.7898	2.9458	3.0343	3.8228
C2	1.8399		2.8311	1.3275	3.0760	1.0843	3.7857	2.1022	2.1125	2.6489	4.1362
C3	1.8408	2.8311		3.9574	1.3278	2.9724	1.0834	4.8194	4.3037	2.1164	2.0986
C4	2.7795	1.3275	3.9574		4.0979	2.1290	4.9269	1.0857	1.0844	3.4640	5.1530
C5	2.8273	3.0760	1.3278	4.0979		2.9765	2.1249	4.7604	4.5914	1.0844	1.0851
H6	2.4917	1.0843	2.9724	2.1290	2.9765		3.9072	2.4851	3.0957	2.5238	3.9171
H7	2.4503	3.7857	1.0834	4.9269	2.1249	3.9072		5.8298	5.1919	3.0951	2.4735
H8	3.7898	2.1022	4.8194	1.0857	4.7604	2.4851	5.8298		1.8520	3.9684	5.7561
H9	2.9458	2.1125	4.3037	1.0844	4.5914	3.0957	5.1919	1.8520		4.0493	5.6520
H10	3.0343	2.6489	2.1164	3.4640	1.0844	2.5238	3.0951	3.9684	4.0493		1.8512
H11	3.8228	4.1362	2.0986	5.1530	1.0851	3.9171	2.4735	5.7561	5.6520	1.8512

picture of Divinyl sulfide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	121.857	S1	C2	H6	114.393
S1	C3	C5	125.543	S1	C3	H7	111.187
C2	S1	C3	100.561	C2	C4	H8	120.849
C2	C4	H9	121.973	C3	C5	H10	122.330
C3	C5	H11	120.526	C4	C2	H6	123.634
C5	C3	H7	123.269	H8	C4	H9	117.175
H10	C5	H11	117.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.413
2	C	-0.488
3	C	-0.489
4	C	-0.351
5	C	-0.367
6	H	0.230
7	H	0.229
8	H	0.205
9	H	0.211
10	H	0.204
11	H	0.202

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

	x	y	z	Total
	-0.007	1.444	0.257	1.467
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.330	1.743	-0.909
y	1.743	-37.962	1.109
z	-0.909	1.109	-40.269

Traceless
	x	y	z
x	6.785	1.743	-0.909
y	1.743	-1.662	1.109
z	-0.909	1.109	-5.123

Polar
3z²-r²	-10.245
x²-y²	5.631
xy	1.743
xz	-0.909
yz	1.109

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

	x	y	z
x	11.713	0.271	-0.862
y	0.271	8.363	0.310
z	-0.862	0.310	4.175

<r²> (average value of r²) Å²

<r²>	168.505
(<r²>)^1/2	12.981

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	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 CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)