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 G4

	hartrees
Energy at 0K	-553.939411
Energy at 298.15K	-553.931788
HF Energy	-554.189811
Nuclear repulsion energy	198.428335

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3130	8.39
2	A	3175	3064	4.85
3	A	3155	3045	3.29
4	A	1670	1611	3.84
5	A	1427	1377	8.11
6	A	1311	1265	0.03
7	A	1058	1021	0.16
8	A	994	959	0.48
9	A	903	871	3.14
10	A	716	691	0.30
11	A	621	599	1.55
12	A	400	386	0.47
13	A	177	171	0.11
14	A	38	37	0.02
15	A	3243	3130	1.29
16	A	3172	3061	3.02
17	A	3155	3045	0.20
18	A	1649	1591	118.01
19	A	1421	1371	6.67
20	A	1282	1237	18.26
21	A	1028	992	17.85
22	A	992	957	45.70
23	A	903	871	56.23
24	A	727	701	37.19
25	A	564	545	14.74
26	A	387	373	4.21
27	A	31	30	0.88

Unscaled Zero Point Vibrational Energy (zpe) 18719.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18064.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.62359	0.06610	0.06010

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.632
C2	0.000	1.367	-0.484
C3	0.000	-1.367	-0.484
C4	0.258	2.621	-0.118
C5	-0.258	-2.621	-0.118
H6	-0.269	1.117	-1.506
H7	0.269	-1.117	-1.506
H8	0.197	3.426	-0.840
H9	0.523	2.889	0.899
H10	-0.197	-3.426	-0.840
H11	-0.523	-2.889	0.899

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7645	1.7645	2.7381	2.7381	2.4271	2.4271	3.7346	2.9476	3.7346	2.9476
C2	1.7645		2.7338	1.3312	4.0125	1.0860	2.6995	2.0995	2.1215	4.8106	4.5049
C3	1.7645	2.7338		4.0125	1.3312	2.6995	1.0860	4.8106	4.5049	2.0995	2.1215
C4	2.7381	1.3312	4.0125		5.2666	2.1128	3.9870	1.0838	1.0847	6.1070	5.6564
C5	2.7381	4.0125	1.3312	5.2666		3.9870	2.1128	6.1070	5.6564	1.0838	1.0847
H6	2.4271	1.0860	2.6995	2.1128	3.9870		2.2980	2.4481	3.0900	4.5925	4.6789
H7	2.4271	2.6995	1.0860	3.9870	2.1128	2.2980		4.5925	4.6789	2.4481	3.0900
H8	3.7346	2.0995	4.8106	1.0838	6.1070	2.4481	4.5925		1.8495	6.8641	6.5896
H9	2.9476	2.1215	4.5049	1.0847	5.6564	3.0900	4.6789	1.8495		6.5896	5.8711
H10	3.7346	4.8106	2.0995	6.1070	1.0838	4.5925	2.4481	6.8641	6.5896		1.8495
H11	2.9476	4.5049	2.1215	5.6564	1.0847	4.6789	3.0900	6.5896	5.8711	1.8495

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	122.988	S1	C2	H6	115.103
S1	C3	C5	122.988	S1	C3	H7	115.103
C2	S1	C3	100.813	C2	C4	H8	120.793
C2	C4	H9	122.122	C3	C5	H10	120.793
C3	C5	H11	122.122	C4	C2	H6	121.715
C5	C3	H7	121.715	H8	C4	H9	117.070
H10	C5	H11	117.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.038
2	C	-0.011
3	C	-0.011
4	C	-0.339
5	C	-0.339
6	H	0.119
7	H	0.119
8	H	0.124
9	H	0.126
10	H	0.124
11	H	0.126

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	-1.208	1.208
CHELPG
AIM
ESP

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	188.789
(<r²>)^1/2	13.740

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-19608.323638
Energy at 298.15K	-19608.329499
HF Energy	-554.190683
Nuclear repulsion energy	201.583112

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3131	6.63
2	A	3240	3127	4.57
3	A	3176	3065	3.36
4	A	3168	3057	5.44
5	A	3157	3047	1.33
6	A	3151	3041	1.44
7	A	1661	1603	39.40
8	A	1651	1593	26.80
9	A	1426	1376	4.88
10	A	1422	1372	4.98
11	A	1304	1258	2.93
12	A	1286	1241	10.09
13	A	1057	1020	8.56
14	A	1029	993	10.98
15	A	1009	974	21.64
16	A	994	960	23.33
17	A	935	902	26.93
18	A	899	867	32.38
19	A	733	708	15.18
20	A	685	661	4.48
21	A	626	604	11.52
22	A	608	586	9.45
23	A	464	447	0.62
24	A	363	350	0.43
25	A	218	210	1.08
26	A	151	145	4.38
27	A	90	87	1.14

Unscaled Zero Point Vibrational Energy (zpe) 18873.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18212.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.26979	0.09043	0.07001

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.026	-0.959	0.010
C2	1.088	0.413	0.327
C3	-1.573	-0.218	-0.016
C4	2.306	0.531	-0.198
C5	-1.883	1.073	-0.131
H6	0.704	1.121	1.056
H7	-2.346	-0.975	0.083
H8	2.967	1.333	0.113
H9	2.689	-0.169	-0.933
H10	-1.135	1.847	-0.259
H11	-2.920	1.390	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7641	1.7630	2.7314	2.7918	2.4254	2.3732	3.7299	2.9328	3.0486	3.7694
C2	1.7641		2.7562	1.3312	3.0775	1.0866	3.7117	2.1027	2.1183	2.7094	4.1472
C3	1.7630	2.7562		3.9545	1.3322	2.8505	1.0863	4.7991	4.3594	2.1241	2.0987
C4	2.7314	1.3312	3.9545		4.2241	2.1184	4.8972	1.0848	1.0846	3.6844	5.2962
C5	2.7918	3.0775	1.3322	4.2241		2.8464	2.1101	4.8630	4.8047	1.0836	1.0842
H6	2.4254	1.0866	2.8505	2.1184	2.8464		3.8261	2.4609	3.0919	2.3745	3.8138
H7	2.3732	3.7117	1.0863	4.8972	2.1101	3.8261		5.7923	5.1988	3.0890	2.4402
H8	3.7299	2.1027	4.7991	1.0848	4.8630	2.4609	5.7923		1.8510	4.1510	5.8907
H9	2.9328	2.1183	4.3594	1.0846	4.8047	3.0919	5.1988	1.8510		4.3747	5.8795
H10	3.0486	2.7094	2.1241	3.6844	1.0836	2.3745	3.0890	4.1510	4.3747		1.8483
H11	3.7694	4.1472	2.0987	5.2962	1.0842	3.8138	2.4402	5.8907	5.8795	1.8483

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	123.263	S1	C2	H6	114.502
S1	C3	C5	128.261	S1	C3	H7	110.558
C2	S1	C3	102.748	C2	C4	H8	120.662
C2	C4	H9	122.195	C3	C5	H10	122.746
C3	C5	H11	120.242	C4	C2	H6	122.041
C5	C3	H7	121.180	H8	C4	H9	117.133
H10	C5	H11	117.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.069
2	C	-0.009
3	C	-0.026
4	C	-0.319
5	C	-0.327
6	H	0.126
7	H	0.124
8	H	0.125
9	H	0.131
10	H	0.122
11	H	0.121

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

	x	y	z	Total
	-0.091	0.967	0.202	0.992
CHELPG
AIM
ESP

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	166.828
(<r²>)^1/2	12.916

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

using model chemistry: G4

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: G4

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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