CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-554.181902
Energy at 298.15K
HF Energy	-554.181902
Nuclear repulsion energy	197.873559

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3129	16.41
2	A	3187	3058	5.48
3	A	3173	3044	9.79
4	A	1683	1614	4.44
5	A	1453	1394	9.37
6	A	1336	1282	0.15
7	A	1074	1030	0.74
8	A	979	939	0.00
9	A	880	844	0.00
10	A	721	692	0.37
11	A	613	588	0.00
12	A	403	387	1.01
13	A	173	166	0.12
14	A	51i	49i	0.00
15	B	3262	3129	1.20
16	B	3187	3058	3.72
17	B	3174	3045	1.18
18	B	1661	1593	129.87
19	B	1444	1385	18.10
20	B	1300	1247	15.23
21	B	1040	998	26.37
22	B	990	950	55.49
23	B	881	846	74.58
24	B	734	704	40.72
25	B	548	526	20.85
26	B	385	369	3.51
27	B	30i	29i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 18729.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17969.4 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 TPSSh/6-31G*

A	B	C
0.63247	0.06561	0.05944

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.628
C2	0.008	1.368	-0.493
C3	-0.008	-1.368	-0.493
C4	0.000	2.650	-0.104
C5	0.000	-2.650	-0.104
H6	0.033	1.093	-1.545
H7	-0.033	-1.093	-1.545
H8	-0.037	3.444	-0.843
H9	-0.005	2.951	0.940
H10	0.037	-3.444	-0.843
H11	0.005	-2.951	0.940

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7687	1.7687	2.7493	2.7493	2.4331	2.4331	3.7455	2.9674	3.7455	2.9674
C2	1.7687		2.7361	1.3396	4.0368	1.0885	2.6767	2.1059	2.1352	4.8250	4.5505
C3	1.7687	2.7361		4.0368	1.3396	2.6767	1.0885	4.8250	4.5505	2.1059	2.1352
C4	2.7493	1.3396	4.0368		5.3000	2.1223	4.0107	1.0856	1.0868	6.1389	5.6975
C5	2.7493	4.0368	1.3396	5.3000		4.0107	2.1223	6.1389	5.6975	1.0856	1.0868
H6	2.4331	1.0885	2.6767	2.1223	4.0107		2.1862	2.4550	3.1038	4.5907	4.7466
H7	2.4331	2.6767	1.0885	4.0107	2.1223	2.1862		4.5907	4.7466	2.4550	3.1038
H8	3.7455	2.1059	4.8250	1.0856	6.1389	2.4550	4.5907		1.8508	6.8885	6.6392
H9	2.9674	2.1352	4.5505	1.0868	5.6975	3.1038	4.7466	1.8508		6.6392	5.9019
H10	3.7455	4.8250	2.1059	6.1389	1.0856	4.5907	2.4550	6.8885	6.6392		1.8508
H11	2.9674	4.5505	2.1352	5.6975	1.0868	4.7466	3.1038	6.6392	5.9019	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	123.801	S1	C2	H6	114.669
S1	C3	C5	123.801	S1	C3	H7	114.669
C2	S1	C3	101.340	C2	C4	H8	120.172
C2	C4	H9	122.945	C3	C5	H10	120.172
C3	C5	H11	122.945	C4	C2	H6	121.527
C5	C3	H7	121.527	H8	C4	H9	116.851
H10	C5	H11	116.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.241
2	C	-0.279
3	C	-0.279
4	C	-0.371
5	C	-0.371
6	H	0.185
7	H	0.185
8	H	0.172
9	H	0.173
10	H	0.172
11	H	0.173

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	-1.220	1.220
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	3.757	-0.010	0.000
y	-0.010	16.502	0.000
z	0.000	0.000	7.574

<r²> (average value of r²) Å²

<r²>	190.059
(<r²>)^1/2	13.786

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-554.183289
Energy at 298.15K	-554.188702
HF Energy	-554.183289
Nuclear repulsion energy	201.280007

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3128	11.65
2	A	3259	3127	8.23
3	A	3198	3068	6.70
4	A	3183	3054	7.54
5	A	3174	3045	3.04
6	A	3168	3039	4.03
7	A	1672	1605	37.07
8	A	1662	1595	25.33
9	A	1447	1388	4.27
10	A	1444	1385	9.66
11	A	1321	1267	2.38
12	A	1307	1254	10.40
13	A	1070	1026	10.50
14	A	1040	998	11.52
15	A	1007	966	25.52
16	A	991	951	39.57
17	A	921	883	31.92
18	A	885	849	38.43
19	A	740	710	13.05
20	A	694	666	4.70
21	A	625	600	13.65
22	A	606	581	12.29
23	A	460	441	0.54
24	A	361	346	0.62
25	A	217	208	1.12
26	A	150	144	4.71
27	A	91	87	1.26

Unscaled Zero Point Vibrational Energy (zpe) 18976.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18206.2 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 TPSSh/6-31G*

A	B	C
0.26301	0.09136	0.07031

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-0.972	0.002
C2	1.083	0.399	0.346
C3	-1.575	-0.210	-0.011
C4	2.295	0.541	-0.202
C5	-1.856	1.093	-0.136
H6	0.711	1.081	1.108
H7	-2.365	-0.947	0.107
H8	2.956	1.338	0.127
H9	2.667	-0.131	-0.969
H10	-1.090	1.847	-0.285
H11	-2.887	1.432	-0.095

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7676	1.7680	2.7390	2.7938	2.4322	2.3882	3.7374	2.9414	3.0435	3.7741
C2	1.7676		2.7493	1.3375	3.0580	1.0886	3.7087	2.1073	2.1257	2.6864	4.1256
C3	1.7680	2.7493		3.9461	1.3387	2.8535	1.0873	4.7899	4.3489	2.1310	2.1039
C4	2.7390	1.3375	3.9461		4.1880	2.1249	4.9014	1.0863	1.0859	3.6288	5.2588
C5	2.7938	3.0580	1.3387	4.1880		2.8527	2.1164	4.8259	4.7593	1.0856	1.0858
H6	2.4322	1.0886	2.8535	2.1249	2.8527		3.8179	2.4639	3.0998	2.4022	3.8099
H7	2.3882	3.7087	1.0873	4.9014	2.1164	3.8179		5.7912	5.2100	3.0963	2.4443
H8	3.7374	2.1073	4.7899	1.0863	4.8259	2.4639	5.7912		1.8551	4.0989	5.8482
H9	2.9414	2.1257	4.3489	1.0859	4.7593	3.0998	5.2100	1.8551		4.3004	5.8354
H10	3.0435	2.6864	2.1310	3.6288	1.0856	2.4022	3.0963	4.0989	4.3004		1.8540
H11	3.7741	4.1256	2.1039	5.2588	1.0858	3.8099	2.4443	5.8482	5.8354	1.8540

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	123.190	S1	C2	H6	114.660
S1	C3	C5	127.594	S1	C3	H7	111.282
C2	S1	C3	102.081	C2	C4	H8	120.425
C2	C4	H9	122.261	C3	C5	H10	122.707
C3	C5	H11	120.035	C4	C2	H6	121.951
C5	C3	H7	121.122	H8	C4	H9	117.306
H10	C5	H11	117.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.204
2	C	-0.289
3	C	-0.293
4	C	-0.345
5	C	-0.360
6	H	0.195
7	H	0.193
8	H	0.173
9	H	0.179
10	H	0.171
11	H	0.171

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

	x	y	z	Total
	-0.079	1.059	0.221	1.085
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	12.943	0.009	-0.774
y	0.009	8.939	0.245
z	-0.774	0.245	4.789

<r²> (average value of r²) Å²

<r²>	166.301
(<r²>)^1/2	12.896

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

using model chemistry: TPSSh/6-31G*

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: TPSSh/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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