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 MP2/3-21G

	hartrees
Energy at 0K	-550.020050
Energy at 298.15K	-550.025253
HF Energy	-549.602500
Nuclear repulsion energy	194.372221

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3125	5.84
2	A	3235	3088	2.96
3	A	3182	3037	0.15
4	A	1666	1591	2.73
5	A	1500	1432	8.47
6	A	1348	1287	6.56
7	A	1100	1050	1.06
8	A	1040	993	25.25
9	A	999	953	27.02
10	A	708	676	13.91
11	A	620	592	11.27
12	A	357	341	0.38
13	A	204	195	0.02
14	A	65	62	0.45
15	A	3274	3125	7.73
16	A	3233	3086	7.90
17	A	3182	3038	4.60
18	A	1658	1583	29.52
19	A	1491	1423	8.24
20	A	1337	1276	33.78
21	A	1094	1044	2.50
22	A	1034	987	67.00
23	A	999	953	28.49
24	A	657	627	2.72
25	A	622	594	18.05
26	A	411	392	0.58
27	A	49	47	2.11

Unscaled Zero Point Vibrational Energy (zpe) 19169.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18297.1 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 MP2/3-21G

A	B	C
0.39240	0.06828	0.06229

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.814
C2	0.000	1.399	-0.410
C3	0.000	-1.399	-0.410
C4	0.918	2.370	-0.371
C5	-0.918	-2.370	-0.371
H6	-0.822	1.392	-1.117
H7	0.822	-1.392	-1.117
H8	0.871	3.215	-1.052
H9	1.734	2.355	0.344
H10	-0.871	-3.215	-1.052
H11	-1.734	-2.355	0.344

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8586	1.8586	2.8044	2.8044	2.5179	2.5179	3.8179	2.9620	3.8179	2.9620
C2	1.8586		2.7977	1.3371	3.8796	1.0844	2.9937	2.1141	2.1188	4.7390	4.2029
C3	1.8586	2.7977		3.8796	1.3371	2.9937	1.0844	4.7390	4.2029	2.1141	2.1188
C4	2.8044	1.3371	3.8796		5.0838	2.1314	3.8364	1.0861	1.0851	5.9043	5.4654
C5	2.8044	3.8796	1.3371	5.0838		3.8364	2.1314	5.9043	5.4654	1.0861	1.0851
H6	2.5179	1.0844	2.9937	2.1314	3.8364		3.2328	2.4893	3.0979	4.6072	4.1229
H7	2.5179	2.9937	1.0844	3.8364	2.1314	3.2328		4.6072	4.1229	2.4893	3.0979
H8	3.8179	2.1141	4.7390	1.0861	5.9043	2.4893	4.6072		1.8530	6.6617	6.3053
H9	2.9620	2.1188	4.2029	1.0851	5.4654	3.0979	4.1229	1.8530		6.3053	5.8488
H10	3.8179	4.7390	2.1141	5.9043	1.0861	4.6072	2.4893	6.6617	6.3053		1.8530
H11	2.9620	4.2029	2.1188	5.4654	1.0851	4.1229	3.0979	6.3053	5.8488	1.8530

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	121.846	S1	C2	H6	115.092
S1	C3	C5	121.846	S1	C3	H7	115.092
C2	S1	C3	97.641	C2	C4	H8	121.139
C2	C4	H9	121.682	C3	C5	H10	121.139
C3	C5	H11	121.682	C4	C2	H6	122.992
C5	C3	H7	122.992	H8	C4	H9	117.177
H10	C5	H11	117.177

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	S	0.347	-0.149
2	C	-0.460	-0.085
3	C	-0.460	-0.090
4	C	-0.341	-0.271
5	C	-0.341	-0.280
6	H	0.223	0.138
7	H	0.223	0.143
8	H	0.199	0.136
9	H	0.205	0.158
10	H	0.199	0.140
11	H	0.205	0.161

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	-1.614	1.614
CHELPG
AIM
ESP	0.010	-0.001	-1.630	1.630

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.718	2.631	0.000
y	2.631	-33.623	0.000
z	0.000	0.000	-39.983

Traceless
	x	y	z
x	-1.915	2.631	0.000
y	2.631	5.728	0.000
z	0.000	0.000	-3.812

Polar
3z²-r²	-7.625
x²-y²	-5.095
xy	2.631
xz	0.000
yz	0.000

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

	x	y	z
x	6.264	3.171	0.000
y	3.171	11.387	0.000
z	0.000	0.000	5.938

<r²> (average value of r²) Å²

<r²>	187.862
(<r²>)^1/2	13.706

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-550.021259
Energy at 298.15K	-550.026628
HF Energy	-549.602542
Nuclear repulsion energy	197.995178

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3128	5.82
2	A	3275	3126	5.16
3	A	3238	3090	4.13
4	A	3230	3083	3.82
5	A	3187	3042	1.34
6	A	3182	3037	2.30
7	A	1662	1587	12.19
8	A	1654	1579	16.86
9	A	1498	1430	3.18
10	A	1493	1425	9.87
11	A	1347	1286	3.70
12	A	1341	1280	24.58
13	A	1105	1054	7.24
14	A	1090	1040	10.51
15	A	1038	991	34.23
16	A	1029	982	52.22
17	A	1004	959	22.14
18	A	967	923	35.57
19	A	682	651	13.16
20	A	652	622	6.59
21	A	629	600	12.86
22	A	612	584	12.44
23	A	432	412	0.48
24	A	380	363	0.57
25	A	210	201	0.90
26	A	124	118	2.62
27	A	65	62	1.43

Unscaled Zero Point Vibrational Energy (zpe) 19200.6 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18327.0 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 MP2/3-21G

A	B	C
0.21545	0.09696	0.07126

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.025	-1.080	-0.029
C2	1.145	0.261	0.487
C3	-1.602	-0.104	-0.046
C4	2.172	0.639	-0.283
C5	-1.688	1.230	-0.087
H6	0.958	0.679	1.471
H7	-2.472	-0.750	-0.019
H8	2.889	1.379	0.061
H9	2.330	0.215	-1.269
H10	-0.809	1.864	-0.132
H11	-2.656	1.723	-0.083

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8533	1.8541	2.8009	2.8470	2.5117	2.4690	3.8138	2.9597	3.0483	3.8439
C2	1.8533		2.8219	1.3374	3.0494	1.0849	3.7901	2.1144	2.1185	2.6026	4.1119
C3	1.8541	2.8219		3.8528	1.3375	3.0766	1.0844	4.7302	4.1295	2.1233	2.1092
C4	2.8009	1.3374	3.8528		3.9098	2.1329	4.8540	1.0863	1.0848	3.2262	4.9513
C5	2.8470	3.0494	1.3375	3.9098		3.1202	2.1305	4.5822	4.3097	1.0848	1.0854
H6	2.5117	1.0849	3.0766	2.1329	3.1202		4.0037	2.4911	3.0986	2.6643	4.0698
H7	2.4690	3.7901	1.0844	4.8540	2.1305	4.0037		5.7687	5.0547	3.1001	2.4802
H8	3.8138	2.1144	4.7302	1.0863	4.5822	2.4911	5.7687		1.8534	3.7350	5.5571
H9	2.9597	2.1185	4.1295	1.0848	4.3097	3.0986	5.0547	1.8534		3.7238	5.3418
H10	3.0483	2.6026	2.1233	3.2262	1.0848	2.6643	3.1001	3.7350	3.7238		1.8524
H11	3.8439	4.1119	2.1092	4.9513	1.0854	4.0698	2.4802	5.5571	5.3418	1.8524

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	121.923	S1	C2	H6	114.961
S1	C3	C5	125.485	S1	C3	H7	111.640
C2	S1	C3	99.132	C2	C4	H8	121.129
C2	C4	H9	121.645	C3	C5	H10	122.113
C3	C5	H11	120.687	C4	C2	H6	123.065
C5	C3	H7	122.875	H8	C4	H9	117.223
H10	C5	H11	117.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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