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/6-311G**

	hartrees
Energy at 0K	-554.158604
Energy at 298.15K	-554.163869
HF Energy	-554.158604
Nuclear repulsion energy	198.900244

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3114	8.08
2	A	3191	3053	4.65
3	A	3161	3024	1.58
4	A	1696	1622	5.97
5	A	1427	1364	9.43
6	A	1317	1260	0.57
7	A	1067	1021	0.30
8	A	1013	969	6.78
9	A	944	903	17.28
10	A	744	711	0.31
11	A	632	604	10.96
12	A	392	375	0.48
13	A	190	182	0.00
14	A	73	70	0.10
15	B	3256	3114	4.17
16	B	3188	3049	8.18
17	B	3161	3024	2.08
18	B	1677	1604	99.30
19	B	1421	1359	2.70
20	B	1302	1245	14.79
21	B	1045	1000	12.86
22	B	1004	960	74.69
23	B	944	903	65.49
24	B	736	704	26.98
25	B	600	574	21.17
26	B	401	384	1.61
27	B	68	65	2.96

Unscaled Zero Point Vibrational Energy (zpe) 18952.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18128.1 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/6-311G**

A	B	C
0.55485	0.06764	0.06189

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.627
C2	0.000	1.364	-0.493
C3	0.000	-1.364	-0.493
C4	-0.024	2.633	-0.103
C5	0.024	-2.633	-0.103
H6	0.024	1.095	-1.545
H7	-0.024	-1.095	-1.545
H8	-0.063	3.426	-0.839
H9	-0.033	2.925	0.942
H10	0.063	-3.426	-0.839
H11	0.033	-2.925	0.942

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7644	1.7644	2.7323	2.7323	2.4323	2.4323	3.7273	2.9421	3.7273	2.9421
C2	1.7644		2.7274	1.3281	4.0157	1.0862	2.6744	2.0924	2.1207	4.8028	4.5224
C3	1.7644	2.7274		4.0157	1.3281	2.6744	1.0862	4.8028	4.5224	2.0924	2.1207
C4	2.7323	1.3281	4.0157		5.2662	2.1090	3.9972	1.0832	1.0849	6.1044	5.6556
C5	2.7323	4.0157	1.3281	5.2662		3.9972	2.1090	6.1044	5.6556	1.0832	1.0849
H6	2.4323	1.0862	2.6744	2.1090	3.9972		2.1904	2.4372	3.0882	4.5760	4.7270
H7	2.4323	2.6744	1.0862	3.9972	2.1090	2.1904		4.5760	4.7270	2.4372	3.0882
H8	3.7273	2.0924	4.8028	1.0832	6.1044	2.4372	4.5760		1.8508	6.8535	6.5969
H9	2.9421	2.1207	4.5224	1.0849	5.6556	3.0882	4.7270	1.8508		6.5969	5.8503
H10	3.7273	4.8028	2.0924	6.1044	1.0832	4.5760	2.4372	6.8535	6.5969		1.8508
H11	2.9421	4.5224	2.1207	5.6556	1.0849	4.7270	3.0882	6.5969	5.8503	1.8508

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	123.530	S1	C2	H6	115.052
S1	C3	C5	123.530	S1	C3	H7	115.052
C2	S1	C3	101.227	C2	C4	H8	120.054
C2	C4	H9	122.693	C3	C5	H10	120.054
C3	C5	H11	122.693	C4	C2	H6	121.417
C5	C3	H7	121.417	H8	C4	H9	117.232
H10	C5	H11	117.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.195
2	C	-0.309
3	C	-0.309
4	C	-0.215
5	C	-0.215
6	H	0.159
7	H	0.159
8	H	0.132
9	H	0.135
10	H	0.132
11	H	0.135

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	-1.249	1.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.602	-1.761	0.000
y	-1.761	-32.739	0.000
z	0.000	0.000	-36.807

Traceless
	x	y	z
x	-5.829	-1.761	0.000
y	-1.761	5.965	0.000
z	0.000	0.000	-0.136

Polar
3z²-r²	-0.272
x²-y²	-7.863
xy	-1.761
xz	0.000
yz	0.000

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

	x	y	z
x	5.808	-2.770	0.000
y	-2.770	15.582	0.000
z	0.000	0.000	7.548

<r²> (average value of r²) Å²

<r²>	185.759
(<r²>)^1/2	13.629

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-554.160370
Energy at 298.15K	-554.165892
HF Energy	-554.160370
Nuclear repulsion energy	202.327795

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3113	6.87
2	A	3251	3110	5.68
3	A	3195	3056	4.38
4	A	3177	3039	6.22
5	A	3162	3025	1.25
6	A	3156	3019	2.46
7	A	1689	1616	36.01
8	A	1680	1607	35.89
9	A	1430	1368	5.04
10	A	1426	1364	5.31
11	A	1318	1260	2.49
12	A	1305	1249	8.88
13	A	1070	1024	11.53
14	A	1045	999	10.17
15	A	1012	968	23.09
16	A	999	956	32.06
17	A	960	918	45.18
18	A	918	878	47.70
19	A	752	719	12.70
20	A	705	674	5.09
21	A	639	611	18.85
22	A	609	582	15.58
23	A	468	448	0.48
24	A	379	362	0.48
25	A	231	221	1.26
26	A	148	141	4.53
27	A	81	77	1.81

Unscaled Zero Point Vibrational Energy (zpe) 19028.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18200.8 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/6-311G**

A	B	C
0.25524	0.09424	0.07195

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.010	-0.986	0.001
C2	1.087	0.360	0.385
C3	-1.562	-0.186	-0.028
C4	2.246	0.559	-0.229
C5	-1.804	1.116	-0.126
H6	0.765	0.978	1.220
H7	-2.372	-0.905	0.050
H8	2.921	1.336	0.111
H9	2.561	-0.049	-1.070
H10	-1.013	1.849	-0.232
H11	-2.825	1.479	-0.109

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7655	1.7640	2.7266	2.7792	2.4310	2.3838	3.7246	2.9202	3.0226	3.7585
C2	1.7655		2.7355	1.3266	3.0312	1.0866	3.6974	2.0957	2.1112	2.6466	4.0981
C3	1.7640	2.7355		3.8849	1.3280	2.8852	1.0853	4.7361	4.2544	2.1179	2.0919
C4	2.7266	1.3266	3.8849		4.0891	2.1131	4.8516	1.0843	1.0843	3.5045	5.1545
C5	2.7792	3.0312	1.3280	4.0891		2.9033	2.1061	4.7359	4.6148	1.0840	1.0835
H6	2.4310	1.0866	2.8852	2.1131	2.9033		3.8405	2.4503	3.0852	2.4545	3.8603
H7	2.3838	3.6974	1.0853	4.8516	2.1061	3.8405		5.7475	5.1296	3.0837	2.4323
H8	3.7246	2.0957	4.7361	1.0843	4.7359	2.4503	5.7475		1.8554	3.9816	5.7513
H9	2.9202	2.1112	4.2544	1.0843	4.6148	3.0852	5.1296	1.8554		4.1319	5.6796
H10	3.0226	2.6466	2.1179	3.5045	1.0840	2.4545	3.0837	3.9816	4.1319		1.8531
H11	3.7585	4.0981	2.0919	5.1545	1.0835	3.8603	2.4323	5.7513	5.6796	1.8531

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	123.085	S1	C2	H6	114.839
S1	C3	C5	127.448	S1	C3	H7	111.329
C2	S1	C3	101.616	C2	C4	H8	120.412
C2	C4	H9	121.934	C3	C5	H10	122.500
C3	C5	H11	119.989	C4	C2	H6	121.923
C5	C3	H7	121.223	H8	C4	H9	117.648
H10	C5	H11	117.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.192
2	C	-0.323
3	C	-0.293
4	C	-0.202
5	C	-0.237
6	H	0.165
7	H	0.160
8	H	0.133
9	H	0.142
10	H	0.133
11	H	0.131

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

	x	y	z	Total
	-0.017	1.089	0.182	1.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.777	1.784	-0.736
y	1.784	-37.655	1.192
z	-0.736	1.192	-40.444

Traceless
	x	y	z
x	6.272	1.784	-0.736
y	1.784	-1.044	1.192
z	-0.736	1.192	-5.229

Polar
3z²-r²	-10.457
x²-y²	4.877
xy	1.784
xz	-0.736
yz	1.192

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

	x	y	z
x	12.786	-0.031	-0.762
y	-0.031	9.604	0.201
z	-0.762	0.201	5.469

<r²> (average value of r²) Å²

<r²>	163.951
(<r²>)^1/2	12.804

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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