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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-554.186611
Energy at 298.15K	-554.191904
HF Energy	-554.186611
Nuclear repulsion energy	199.313087

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3121	7.04
2	A	3193	3053	4.21
3	A	3170	3030	3.46
4	A	1696	1622	3.64
5	A	1438	1374	9.16
6	A	1331	1273	0.13
7	A	1077	1029	0.08
8	A	1014	969	0.45
9	A	942	900	1.78
10	A	737	705	0.27
11	A	638	610	0.96
12	A	409	391	0.49
13	A	177	169	0.16
14	A	99	94	0.01
15	B	3264	3121	0.84
16	B	3193	3052	2.39
17	B	3170	3031	0.34
18	B	1674	1600	153.08
19	B	1431	1368	5.83
20	B	1298	1241	13.44
21	B	1045	999	22.58
22	B	1017	972	47.79
23	B	942	900	82.50
24	B	747	714	42.29
25	B	584	558	23.41
26	B	390	373	3.92
27	B	63	60	0.37

Unscaled Zero Point Vibrational Energy (zpe) 19000.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18164.1 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 wB97X-D/cc-pVTZ

A	B	C
0.63703	0.06667	0.06050

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.624
C2	0.000	1.360	-0.492
C3	0.000	-1.360	-0.492
C4	-0.029	2.625	-0.101
C5	0.029	-2.625	-0.101
H6	0.022	1.094	-1.542
H7	-0.022	-1.094	-1.542
H8	-0.070	3.418	-0.834
H9	-0.038	2.914	0.942
H10	0.070	-3.418	-0.834
H11	0.038	-2.914	0.942

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7589	1.7589	2.7238	2.7238	2.4263	2.4263	3.7166	2.9312	3.7166	2.9312
C2	1.7589		2.7198	1.3249	4.0046	1.0834	2.6691	2.0875	2.1148	4.7906	4.5079
C3	1.7589	2.7198		4.0046	1.3249	2.6691	1.0834	4.7906	4.5079	2.0875	2.1148
C4	2.7238	1.3249	4.0046		5.2512	2.1035	3.9887	1.0807	1.0823	6.0885	5.6369
C5	2.7238	4.0046	1.3249	5.2512		3.9887	2.1035	6.0885	5.6369	1.0807	1.0823
H6	2.4263	1.0834	2.6691	2.1035	3.9887		2.1882	2.4310	3.0800	4.5672	4.7151
H7	2.4263	2.6691	1.0834	3.9887	2.1035	2.1882		4.5672	4.7151	2.4310	3.0800
H8	3.7166	2.0875	4.7906	1.0807	6.0885	2.4310	4.5672		1.8472	6.8372	6.5770
H9	2.9312	2.1148	4.5079	1.0823	5.6369	3.0800	4.7151	1.8472		6.5770	5.8278
H10	3.7166	4.7906	2.0875	6.0885	1.0807	4.5672	2.4310	6.8372	6.5770		1.8472
H11	2.9312	4.5079	2.1148	5.6369	1.0823	4.7151	3.0800	6.5770	5.8278	1.8472

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	123.459	S1	C2	H6	115.143
S1	C3	C5	123.459	S1	C3	H7	115.143
C2	S1	C3	101.273	C2	C4	H8	120.063
C2	C4	H9	122.613	C3	C5	H10	120.063
C3	C5	H11	122.613	C4	C2	H6	121.398
C5	C3	H7	121.398	H8	C4	H9	117.305
H10	C5	H11	117.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.075
2	C	-0.114
3	C	-0.114
4	C	-0.290
5	C	-0.290
6	H	0.127
7	H	0.127
8	H	0.122
9	H	0.118
10	H	0.122
11	H	0.118

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	-1.179	1.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.007	-0.496	0.000
y	-0.496	-33.346	0.000
z	0.000	0.000	-35.270

Traceless
	x	y	z
x	-7.699	-0.496	0.000
y	-0.496	5.292	0.000
z	0.000	0.000	2.407

Polar
3z²-r²	4.814
x²-y²	-8.661
xy	-0.496
xz	0.000
yz	0.000

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

	x	y	z
x	5.478	-0.850	0.000
y	-0.850	17.220	0.000
z	0.000	0.000	8.310

<r²> (average value of r²) Å²

<r²>	187.664
(<r²>)^1/2	13.699

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-554.187974
Energy at 298.15K	-554.193612
HF Energy	-554.187974
Nuclear repulsion energy	202.648945

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3114	7.15
2	A	3257	3114	2.97
3	A	3199	3058	2.85
4	A	3182	3042	4.58
5	A	3167	3028	1.11
6	A	3163	3024	1.88
7	A	1688	1613	47.66
8	A	1681	1607	33.13
9	A	1447	1383	6.30
10	A	1433	1370	4.42
11	A	1329	1271	2.51
12	A	1313	1255	6.56
13	A	1080	1032	8.48
14	A	1054	1008	6.88
15	A	1036	991	32.96
16	A	1009	964	22.38
17	A	971	928	37.10
18	A	923	882	44.69
19	A	757	724	15.38
20	A	709	677	4.98
21	A	646	617	16.05
22	A	611	584	13.62
23	A	477	456	0.56
24	A	378	362	0.62
25	A	257	245	0.97
26	A	154	147	3.92
27	A	101	96	1.26

Unscaled Zero Point Vibrational Energy (zpe) 19138.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18295.9 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 wB97X-D/cc-pVTZ

A	B	C
0.26694	0.09255	0.07127

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.022	-0.964	0.014
C2	1.081	0.401	0.342
C3	-1.562	-0.209	-0.029
C4	2.275	0.535	-0.213
C5	-1.849	1.082	-0.126
H6	0.722	1.092	1.096
H7	-2.350	-0.949	0.036
H8	2.937	1.332	0.097
H9	2.631	-0.147	-0.973
H10	-1.087	1.844	-0.220
H11	-2.880	1.407	-0.120

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7580	1.7562	2.7156	2.7763	2.4262	2.3721	3.7118	2.9069	3.0283	3.7500
C2	1.7580		2.7376	1.3239	3.0439	1.0839	3.6990	2.0916	2.1059	2.6643	4.1124
C3	1.7562	2.7376		3.9131	1.3254	2.8589	1.0829	4.7578	4.2993	2.1151	2.0864
C4	2.7156	1.3239	3.9131		4.1608	2.1061	4.8634	1.0816	1.0818	3.6079	5.2288
C5	2.7763	3.0439	1.3254	4.1608		2.8463	2.0983	4.7979	4.7224	1.0812	1.0810
H6	2.4262	1.0839	2.8589	2.1061	2.8463		3.8369	2.4423	3.0761	2.3602	3.8146
H7	2.3721	3.6990	1.0829	4.8634	2.0983	3.8369		5.7585	5.1452	3.0756	2.4200
H8	3.7118	2.0916	4.7578	1.0816	4.7979	2.4423	5.7585		1.8511	4.0694	5.8218
H9	2.9069	2.1059	4.2993	1.0818	4.7224	3.0761	5.1452	1.8511		4.2847	5.7892
H10	3.0283	2.6643	2.1151	3.6079	1.0812	2.3602	3.0756	4.0694	4.2847		1.8477
H11	3.7500	4.1124	2.0864	5.2288	1.0810	3.8146	2.4200	5.8218	5.7892	1.8477

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	122.944	S1	C2	H6	115.178
S1	C3	C5	128.009	S1	C3	H7	111.108
C2	S1	C3	102.337	C2	C4	H8	120.482
C2	C4	H9	121.852	C3	C5	H10	122.687
C3	C5	H11	119.885	C4	C2	H6	121.704
C5	C3	H7	120.884	H8	C4	H9	117.659
H10	C5	H11	117.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.041
2	C	-0.137
3	C	-0.107
4	C	-0.263
5	C	-0.309
6	H	0.143
7	H	0.131
8	H	0.123
9	H	0.127
10	H	0.125
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
	-0.049	0.972	0.163	0.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.914	1.672	-0.634
y	1.672	-37.242	1.191
z	-0.634	1.191	-40.458

Traceless
	x	y	z
x	5.936	1.672	-0.634
y	1.672	-0.556	1.191
z	-0.634	1.191	-5.380

Polar
3z²-r²	-10.760
x²-y²	4.328
xy	1.672
xz	-0.634
yz	1.191

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

	x	y	z
x	13.736	-0.171	-0.598
y	-0.171	9.976	0.184
z	-0.598	0.184	6.148

<r²> (average value of r²) Å²

<r²>	164.733
(<r²>)^1/2	12.835

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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