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 HF/cc-pVTZ

	hartrees
Energy at 0K	-552.513313
Energy at 298.15K	-552.518867
Nuclear repulsion energy	199.880673

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3067	10.03
2	A	3318	3020	5.39
3	A	3284	2989	0.37
4	A	1803	1641	4.26
5	A	1536	1398	8.70
6	A	1412	1285	0.97
7	A	1145	1042	0.02
8	A	1104	1005	6.92
9	A	1079	982	32.84
10	A	798	726	2.08
11	A	681	620	13.56
12	A	400	364	0.12
13	A	212	193	0.01
14	A	75	68	0.20
15	A	3370	3067	7.93
16	A	3314	3016	11.68
17	A	3283	2988	6.47
18	A	1789	1628	61.59
19	A	1530	1392	4.41
20	A	1401	1275	20.37
21	A	1129	1028	7.66
22	A	1094	996	35.43
23	A	1078	981	78.16
24	A	776	707	11.44
25	A	662	602	17.95
26	A	429	391	1.52
27	A	69	63	3.61

Unscaled Zero Point Vibrational Energy (zpe) 20069.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 18265.2 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 HF/cc-pVTZ

A	B	C
0.51727	0.06892	0.06350

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.697
C2	0.000	1.363	-0.430
C3	0.000	-1.363	-0.430
C4	0.714	2.449	-0.237
C5	-0.714	-2.449	-0.237
H6	-0.675	1.282	-1.262
H7	0.675	-1.282	-1.262
H8	0.625	3.288	-0.902
H9	1.395	2.543	0.588
H10	-0.625	-3.288	-0.902
H11	-1.395	-2.543	0.588

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7687	1.7687	2.7169	2.7169	2.4359	2.4359	3.7086	2.9022	3.7086	2.9022
C2	1.7687		2.7263	1.3144	3.8838	1.0741	2.8534	2.0775	2.0914	4.7161	4.2706
C3	1.7687	2.7263		3.8838	1.3144	2.8534	1.0741	4.7161	4.2706	2.0775	2.0914
C4	2.7169	1.3144	3.8838		5.1030	2.0844	3.8694	1.0737	1.0735	5.9286	5.4818
C5	2.7169	3.8838	1.3144	5.1030		3.8694	2.0844	5.9286	5.4818	1.0737	1.0735
H6	2.4359	1.0741	2.8534	2.0844	3.8694		2.8969	2.4171	3.0491	4.5835	4.3086
H7	2.4359	2.8534	1.0741	3.8694	2.0844	2.8969		4.5835	4.3086	2.4171	3.0491
H8	3.7086	2.0775	4.7161	1.0737	5.9286	2.4171	4.5835		1.8354	6.6927	6.3474
H9	2.9022	2.0914	4.2706	1.0735	5.4818	3.0491	4.3086	1.8354		6.3474	5.8003
H10	3.7086	4.7161	2.0775	5.9286	1.0737	4.5835	2.4171	6.6927	6.3474		1.8354
H11	2.9022	4.2706	2.0914	5.4818	1.0735	4.3086	3.0491	6.3474	5.8003	1.8354

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	122.902	S1	C2	H6	115.767
S1	C3	C5	122.902	S1	C3	H7	115.767
C2	S1	C3	100.840	C2	C4	H8	120.565
C2	C4	H9	121.962	C3	C5	H10	120.565
C3	C5	H11	121.962	C4	C2	H6	121.214
C5	C3	H7	121.214	H8	C4	H9	117.469
H10	C5	H11	117.469

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.019	-0.195	0.151	-0.122
2	C	-0.147	0.042	-0.340	-0.083
3	C	-0.147	0.042	-0.340	-0.100
4	C	-0.309	-0.327	0.219	-0.361
5	C	-0.309	-0.327	0.219	-0.347
6	H	0.162	0.086	0.025	0.154
7	H	0.162	0.086	0.025	0.161
8	H	0.152	0.129	0.004	0.159
9	H	0.152	0.167	0.012	0.193
10	H	0.152	0.129	0.004	0.154
11	H	0.152	0.167	0.012	0.192

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	-1.398	1.398
CHELPG
AIM	0.000	0.000	-0.995	0.995
ESP	-0.002	-0.002	-1.405	1.405

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	7.362	3.140	0.000
y	3.140	14.992	0.000
z	0.000	0.000	7.506

<r²> (average value of r²) Å²

<r²>	183.086
(<r²>)^1/2	13.531

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-552.513469
Energy at 298.15K	-552.519239
HF Energy	-552.513469
Nuclear repulsion energy	202.811867

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3376	3073	11.37	67.73	0.60	0.75
2	A	3371	3068	6.91	73.27	0.66	0.80
3	A	3320	3022	3.54	172.27	0.16	0.28
4	A	3317	3019	8.32	78.31	0.51	0.68
5	A	3291	2995	2.25	69.18	0.33	0.49
6	A	3284	2989	4.04	83.98	0.16	0.27
7	A	1799	1637	33.97	40.75	0.44	0.61
8	A	1791	1630	29.61	90.95	0.09	0.16
9	A	1543	1405	6.54	23.55	0.33	0.49
10	A	1534	1396	5.38	36.24	0.43	0.60
11	A	1415	1288	3.25	22.73	0.16	0.28
12	A	1404	1278	11.83	17.64	0.28	0.44
13	A	1150	1047	5.90	4.96	0.74	0.85
14	A	1124	1023	18.39	2.07	0.72	0.84
15	A	1109	1009	16.53	3.50	0.74	0.85
16	A	1099	1000	8.96	2.42	0.48	0.65
17	A	1086	988	52.77	3.62	0.74	0.85
18	A	1043	949	55.34	4.04	0.73	0.84
19	A	797	726	11.95	1.28	0.53	0.69
20	A	738	671	2.61	3.81	0.10	0.17
21	A	688	626	20.79	1.89	0.69	0.82
22	A	661	602	11.86	3.45	0.50	0.67
23	A	488	445	0.52	5.27	0.73	0.85
24	A	395	360	0.46	4.64	0.21	0.35
25	A	231	210	1.42	3.71	0.62	0.76
26	A	144	131	3.91	3.53	0.75	0.86
27	A	89	81	1.57	9.67	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 20144.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 18333.5 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 HF/cc-pVTZ

A	B	C
0.26208	0.09293	0.07175

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.018	-0.970	0.014
C2	1.108	0.367	0.384
C3	-1.561	-0.192	-0.045
C4	2.246	0.553	-0.246
C5	-1.840	1.092	-0.114
H6	0.821	0.984	1.216
H7	-2.350	-0.921	-0.023
H8	2.927	1.320	0.073
H9	2.539	-0.052	-1.083
H10	-1.084	1.851	-0.159
H11	-2.863	1.416	-0.133

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7640	1.7617	2.7113	2.7786	2.4298	2.3693	3.7026	2.8978	3.0335	3.7438
C2	1.7640		2.7608	1.3143	3.0767	1.0740	3.7126	2.0772	2.0914	2.7026	4.1399
C3	1.7617	2.7608		3.8848	1.3152	2.9406	1.0743	4.7377	4.2311	2.1006	2.0706
C4	2.7113	1.3143	3.8848		4.1240	2.0861	4.8321	1.0739	1.0733	3.5756	5.1830
C5	2.7786	3.0767	1.3152	4.1240		2.9769	2.0777	4.7768	4.6282	1.0723	1.0732
H6	2.4298	1.0740	2.9406	2.0861	2.9769		3.9009	2.4197	3.0502	2.5043	3.9470
H7	2.3693	3.7126	1.0743	4.8321	2.0777	3.9009		5.7342	5.0772	3.0497	2.3944
H8	3.7026	2.0772	4.7377	1.0739	4.7768	2.4197	5.7342		1.8353	4.0534	5.7950
H9	2.8978	2.0914	4.2311	1.0733	4.6282	3.0502	5.0772	1.8353		4.1952	5.6776
H10	3.0335	2.7026	2.1006	3.5756	1.0723	2.5043	3.0497	4.0534	4.1952		1.8313
H11	3.7438	4.1399	2.0706	5.1830	1.0732	3.9470	2.3944	5.7950	5.6776	1.8313

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	122.806	S1	C2	H6	115.624
S1	C3	C5	128.537	S1	C3	H7	110.996
C2	S1	C3	103.080	C2	C4	H8	120.539
C2	C4	H9	121.993	C3	C5	H10	122.924
C3	C5	H11	119.867	C4	C2	H6	121.407
C5	C3	H7	120.467	H8	C4	H9	117.465
H10	C5	H11	117.208

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.026
2	C	-0.148
3	C	-0.105
4	C	-0.306
5	C	-0.352
6	H	0.171
7	H	0.158
8	H	0.153
9	H	0.155
10	H	0.146
11	H	0.153

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

	x	y	z	Total
	0.019	1.200	0.141	1.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.034	1.915	-0.578
y	1.915	-38.144	1.282
z	-0.578	1.282	-40.779

Traceless
	x	y	z
x	6.427	1.915	-0.578
y	1.915	-1.238	1.282
z	-0.578	1.282	-5.190

Polar
3z²-r²	-10.379
x²-y²	5.110
xy	1.915
xz	-0.578
yz	1.282

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

	x	y	z
x	12.860	-0.130	-0.705
y	-0.130	9.731	0.116
z	-0.705	0.116	6.240

<r²> (average value of r²) Å²

<r²>	164.579
(<r²>)^1/2	12.829

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

using model chemistry: HF/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: HF/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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