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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-554.093367
Energy at 298.15K	-554.098193
Nuclear repulsion energy	195.797613

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3166	11.70
2	A	3079	3084	5.16
3	A	3065	3070	7.04
4	A	1605	1608	3.99
5	A	1364	1366	7.31
6	A	1258	1260	0.32
7	A	1019	1021	0.56
8	A	932	933	0.00
9	A	835	836	0.00
10	A	683	684	0.52
11	A	592	593	0.00
12	A	389	389	0.54
13	A	168	168	0.17
14	A	41	41	0.00
15	A	3161	3166	0.51
16	A	3080	3084	1.31
17	A	3065	3070	0.22
18	A	1582	1584	155.25
19	A	1358	1360	11.40
20	A	1230	1232	17.22
21	A	992	993	26.64
22	A	939	940	42.99
23	A	836	837	50.80
24	A	690	691	47.29
25	A	529	529	17.91
26	A	377	377	4.59
27	A	27	27	0.21

Unscaled Zero Point Vibrational Energy (zpe) 18026.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18055.7 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 BLYP/cc-pVDZ

A	B	C
0.61996	0.06426	0.05822

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.634
C2	0.000	1.385	-0.497
C3	0.000	-1.385	-0.497
C4	0.001	2.675	-0.105
C5	-0.001	-2.675	-0.105
H6	-0.001	1.107	-1.563
H7	0.001	-1.107	-1.563
H8	0.000	3.476	-0.856
H9	0.002	2.971	0.954
H10	-0.000	-3.476	-0.856
H11	-0.002	-2.971	0.954

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7881	1.7881	2.7750	2.7750	2.4603	2.4603	3.7821	2.9884	3.7821	2.9884
C2	1.7881		2.7697	1.3483	4.0786	1.1019	2.7101	2.1218	2.1499	4.8741	4.5914
C3	1.7881	2.7697		4.0786	1.3483	2.7101	1.1019	4.8741	4.5914	2.1218	2.1499
C4	2.7750	1.3483	4.0786		5.3496	2.1414	4.0530	1.0987	1.0996	6.1965	5.7444
C5	2.7750	4.0786	1.3483	5.3496		4.0530	2.1414	6.1965	5.7444	1.0987	1.0996
H6	2.4603	1.1019	2.7101	2.1414	4.0530		2.2134	2.4723	3.1326	4.6368	4.7923
H7	2.4603	2.7101	1.1019	4.0530	2.1414	2.2134		4.6368	4.7923	2.4723	3.1326
H8	3.7821	2.1218	4.8741	1.0987	6.1965	2.4723	4.6368		1.8798	6.9519	6.6966
H9	2.9884	2.1499	4.5914	1.0996	5.7444	3.1326	4.7923	1.8798		6.6966	5.9424
H10	3.7821	4.8741	2.1218	6.1965	1.0987	4.6368	2.4723	6.9519	6.6966		1.8798
H11	2.9884	4.5914	2.1499	5.7444	1.0996	4.7923	3.1326	6.6966	5.9424	1.8798

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	123.848	S1	C2	H6	114.620
S1	C3	C5	123.848	S1	C3	H7	114.620
C2	S1	C3	101.517	C2	C4	H8	119.908
C2	C4	H9	122.546	C3	C5	H10	119.908
C3	C5	H11	122.546	C4	C2	H6	121.531
C5	C3	H7	121.531	H8	C4	H9	117.546
H10	C5	H11	117.546

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.104
2	C	-0.120
3	C	-0.120
4	C	0.046
5	C	0.046
6	H	0.006
7	H	0.006
8	H	0.011
9	H	0.005
10	H	0.011
11	H	0.005

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	-0.967	0.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.811	0.002	0.000
y	0.002	-34.509	0.000
z	0.000	0.000	-35.439

Traceless
	x	y	z
x	-6.837	0.002	0.000
y	0.002	4.116	0.000
z	0.000	0.000	2.721

Polar
3z²-r²	5.442
x²-y²	-7.302
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	3.845	0.003	0.000
y	0.003	17.972	0.000
z	0.000	0.000	8.174

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-554.093471
Energy at 298.15K	-554.098724
HF Energy	-554.093471
Nuclear repulsion energy	198.636139

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3167	8.25
2	A	3157	3162	6.47
3	A	3087	3092	4.16
4	A	3078	3083	6.35
5	A	3068	3073	1.89
6	A	3061	3066	2.53
7	A	1594	1596	53.14
8	A	1585	1588	30.46
9	A	1363	1365	5.27
10	A	1358	1360	6.09
11	A	1253	1255	1.81
12	A	1236	1238	10.82
13	A	1018	1019	13.73
14	A	992	993	6.42
15	A	955	956	23.30
16	A	941	942	28.99
17	A	870	872	22.36
18	A	838	839	27.87
19	A	694	695	18.45
20	A	651	652	5.44
21	A	594	595	10.04
22	A	576	577	10.84
23	A	450	451	0.51
24	A	351	351	0.42
25	A	205	205	0.63
26	A	147	147	3.72
27	A	89	89	0.81

Unscaled Zero Point Vibrational Energy (zpe) 18184.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 18213.7 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 BLYP/cc-pVDZ

A	B	C
0.26743	0.08694	0.06760

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.033	-0.964	0.008
C2	1.105	0.436	0.312
C3	-1.598	-0.228	-0.006
C4	2.354	0.530	-0.189
C5	-1.934	1.073	-0.135
H6	0.701	1.183	1.015
H7	-2.368	-1.007	0.114
H8	3.014	1.352	0.124
H9	2.757	-0.208	-0.898
H10	-1.191	1.867	-0.286
H11	-2.992	1.368	-0.096

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7895	1.7892	2.7668	2.8347	2.4630	2.4031	3.7766	2.9691	3.0983	3.8209
C2	1.7895		2.8016	1.3483	3.1371	1.1022	3.7661	2.1253	2.1465	2.7708	4.2216
C3	1.7892	2.8016		4.0277	1.3493	2.8835	1.1018	4.8767	4.4458	2.1527	2.1210
C4	2.7668	1.3483	4.0277		4.3223	2.1465	4.9743	1.0998	1.0997	3.7899	5.4120
C5	2.8347	3.1371	1.3493	4.3223		2.8769	2.1390	4.9628	4.9224	1.0986	1.0993
H6	2.4630	1.1022	2.8835	2.1465	2.8769		3.8759	2.4848	3.1338	2.3958	3.8606
H7	2.4031	3.7661	1.1018	4.9743	2.1390	3.8759		5.8760	5.2847	3.1317	2.4650
H8	3.7766	2.1253	4.8767	1.0998	4.9628	2.4848	5.8760		1.8818	4.2563	6.0102
H9	2.9691	2.1465	4.4458	1.0997	4.9224	3.1338	5.2847	1.8818		4.5021	6.0153
H10	3.0983	2.7708	2.1527	3.7899	1.0986	2.3958	3.1317	4.2563	4.5021		1.8788
H11	3.8209	4.2216	2.1210	5.4120	1.0993	3.8606	2.4650	6.0102	6.0153	1.8788

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	123.097	S1	C2	H6	114.711
S1	C3	C5	128.622	S1	C3	H7	110.173
C2	S1	C3	103.041	C2	C4	H8	120.146
C2	C4	H9	122.200	C3	C5	H10	122.819
C3	C5	H11	119.698	C4	C2	H6	121.987
C5	C3	H7	121.204	H8	C4	H9	117.643
H10	C5	H11	117.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.072
2	C	-0.122
3	C	-0.119
4	C	0.057
5	C	0.048
6	H	0.015
7	H	0.013
8	H	0.012
9	H	0.009
10	H	0.008
11	H	0.006

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

	x	y	z	Total
	-0.094	0.706	0.204	0.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.793	1.362	-0.601
y	1.362	-37.083	0.965
z	-0.601	0.965	-40.502

Traceless
	x	y	z
x	4.999	1.362	-0.601
y	1.362	0.065	0.965
z	-0.601	0.965	-5.064

Polar
3z²-r²	-10.129
x²-y²	3.290
xy	1.362
xz	-0.601
yz	0.965

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

	x	y	z
x	14.525	-0.087	-0.676
y	-0.087	9.456	0.329
z	-0.676	0.329	4.795

<r²> (average value of r²) Å²

<r²>	172.098
(<r²>)^1/2	13.119

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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