CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-545.903370
Energy at 298.15K	-545.908470
Nuclear repulsion energy	198.249546

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3168	3.65
2	A	3405	3050	1.64
3	A	3380	3027	0.86
4	A	1798	1610	2.63
5	A	1517	1359	4.35
6	A	1369	1226	0.47
7	A	1123	1006	2.33
8	A	1047	937	0.00
9	A	912	817	0.00
10	A	819	733	0.62
11	A	634	568	0.00
12	A	430	385	1.46
13	A	192	172	0.36
14	A	154	138	0.00
15	A	3538	3168	1.63
16	A	3414	3057	0.44
17	A	3380	3026	132.70
18	A	1770	1585	137.32
19	A	1506	1349	11.68
20	A	1348	1207	11.48
21	A	1091	977	30.21
22	A	1047	937	32.96
23	A	913	818	57.25
24	A	821	735	43.10
25	A	597	534	11.18
26	A	404	362	1.50
27	A	80	71	0.73

Unscaled Zero Point Vibrational Energy (zpe) 20111.9 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 18010.2 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 LSDA/STO-3G

A	B	C
0.60250	0.06685	0.06017

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.657
C2	0.000	1.338	-0.489
C3	0.000	-1.338	-0.489
C4	0.000	2.629	-0.133
C5	-0.000	-2.629	-0.133
H6	0.000	1.044	-1.549
H7	-0.000	-1.044	-1.549
H8	0.000	3.418	-0.893
H9	0.000	2.951	0.915
H10	-0.000	-3.418	-0.893
H11	-0.000	-2.951	0.915

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7613	1.7613	2.7454	2.7454	2.4404	2.4404	3.7530	2.9618	3.7530	2.9618
C2	1.7613		2.6757	1.3396	3.9831	1.1005	2.6068	2.1192	2.1380	4.7731	4.5123
C3	1.7613	2.6757		3.9831	1.3396	2.6068	1.1005	4.7731	4.5123	2.1192	2.1380
C4	2.7454	1.3396	3.9831		5.2587	2.1262	3.9364	1.0952	1.0960	6.0951	5.6774
C5	2.7454	3.9831	1.3396	5.2587		3.9364	2.1262	6.0951	5.6774	1.0952	1.0960
H6	2.4404	1.1005	2.6068	2.1262	3.9364		2.0870	2.4637	3.1158	4.5097	4.6930
H7	2.4404	2.6068	1.1005	3.9364	2.1262	2.0870		4.5097	4.6930	2.4637	3.1158
H8	3.7530	2.1192	4.7731	1.0952	6.0951	2.4637	4.5097		1.8671	6.8363	6.6203
H9	2.9618	2.1380	4.5123	1.0960	5.6774	3.1158	4.6930	1.8671		6.6203	5.9011
H10	3.7530	4.7731	2.1192	6.0951	1.0952	4.5097	2.4637	6.8363	6.6203		1.8671
H11	2.9618	4.5123	2.1380	5.6774	1.0960	4.6930	3.1158	6.6203	5.9011	1.8671

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	124.022	S1	C2	H6	115.062
S1	C3	C5	124.022	S1	C3	H7	115.062
C2	S1	C3	98.850	C2	C4	H8	120.671
C2	C4	H9	122.444	C3	C5	H10	120.671
C3	C5	H11	122.444	C4	C2	H6	120.916
C5	C3	H7	120.916	H8	C4	H9	116.885
H10	C5	H11	116.885

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.248
2	C	-0.199
3	C	-0.199
4	C	-0.217
5	C	-0.217
6	H	0.101
7	H	0.101
8	H	0.097
9	H	0.093
10	H	0.097
11	H	0.093

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	-0.564	0.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.523	0.001	0.000
y	0.001	-33.515	0.000
z	0.000	0.000	-32.106

Traceless
	x	y	z
x	-3.713	0.001	0.000
y	0.001	0.800	0.000
z	0.000	0.000	2.913

Polar
3z²-r²	5.827
x²-y²	-3.008
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	0.935	0.001	0.000
y	0.001	11.167	0.000
z	0.000	0.000	3.946

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-545.902699
Energy at 298.15K	-545.907808
HF Energy	-545.902699
Nuclear repulsion energy	200.808336

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3166	2.30
2	A	3530	3161	1.95
3	A	3428	3069	2.06
4	A	3426	3068	4.35
5	A	3381	3028	19.60
6	A	3378	3025	87.02
7	A	1788	1601	63.67
8	A	1780	1594	27.80
9	A	1524	1365	4.23
10	A	1510	1352	8.50
11	A	1375	1231	0.72
12	A	1351	1210	6.22
13	A	1114	998	36.99
14	A	1088	974	5.36
15	A	1051	941	24.05
16	A	1049	939	7.41
17	A	920	824	27.87
18	A	902	808	30.41
19	A	821	736	25.54
20	A	787	704	2.97
21	A	631	565	0.76
22	A	600	537	9.72
23	A	499	447	2.02
24	A	390	349	0.28
25	A	223	199	0.55
26	A	148	132	0.51
27	A	46	41	1.01

Unscaled Zero Point Vibrational Energy (zpe) 20137.0 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 18032.7 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 LSDA/STO-3G

A	B	C
0.29110	0.08749	0.06745

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.056	-0.937	-0.001
C2	1.051	0.511	0.087
C3	-1.572	-0.265	0.016
C4	2.384	0.496	-0.046
C5	-1.975	1.010	-0.055
H6	0.516	1.448	0.292
H7	-2.321	-1.067	0.088
H8	2.967	1.419	0.052
H9	2.945	-0.423	-0.251
H10	-1.287	1.858	-0.145
H11	-3.043	1.252	-0.024

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7598	1.7612	2.7350	2.8142	2.4477	2.3816	3.7455	2.9456	3.1039	3.7942
C2	1.7598		2.7365	1.3396	3.0705	1.0989	3.7231	2.1198	2.1386	2.7080	4.1622
C3	1.7612	2.7365		4.0293	1.3391	2.7153	1.0997	4.8409	4.5279	2.1476	2.1135
C4	2.7350	1.3396	4.0293		4.3895	2.1238	4.9598	1.0955	1.0963	3.9165	5.4796
C5	2.8142	3.0705	1.3391	4.3895		2.5534	2.1107	4.9596	5.1286	1.0955	1.0953
H6	2.4477	1.0989	2.7153	2.1238	2.5534		3.7973	2.4620	3.1141	1.8998	3.5786
H7	2.3816	3.7231	1.0997	4.9598	2.1107	3.7973		5.8427	5.3161	3.1109	2.4319
H8	3.7455	2.1198	4.8409	1.0955	4.9596	2.4620	5.8427		1.8670	4.2802	6.0121
H9	2.9456	2.1386	4.5279	1.0963	5.1286	3.1141	5.3161	1.8670		4.8086	6.2223
H10	3.1039	2.7080	2.1476	3.9165	1.0955	1.8998	3.1109	4.2802	4.8086		1.8614
H11	3.7942	4.1622	2.1135	5.4796	1.0953	3.5786	2.4319	6.0121	6.2223	1.8614

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	123.298	S1	C2	H6	115.860
S1	C3	C5	129.884	S1	C3	H7	110.565
C2	S1	C3	102.011	C2	C4	H8	120.707
C2	C4	H9	122.471	C3	C5	H10	123.488
C3	C5	H11	120.167	C4	C2	H6	120.816
C5	C3	H7	119.548	H8	C4	H9	116.822
H10	C5	H11	116.345

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.245
2	C	-0.198
3	C	-0.203
4	C	-0.214
5	C	-0.218
6	H	0.106
7	H	0.106
8	H	0.098
9	H	0.093
10	H	0.089
11	H	0.098

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

	x	y	z	Total
	-0.261	0.111	0.097	0.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.578	0.720	-0.262
y	0.720	-32.660	0.247
z	-0.262	0.247	-36.424

Traceless
	x	y	z
x	1.964	0.720	-0.262
y	0.720	1.842	0.247
z	-0.262	0.247	-3.805

Polar
3z²-r²	-7.611
x²-y²	0.081
xy	0.720
xz	-0.262
yz	0.247

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

	x	y	z
x	9.163	-0.193	-0.178
y	-0.193	4.941	0.056
z	-0.178	0.056	1.003

<r²> (average value of r²) Å²

<r²>	168.583
(<r²>)^1/2	12.984

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

using model chemistry: LSDA/STO-3G

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: LSDA/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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