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 B3LYP/6-311G*

	hartrees
Energy at 0K	-554.231440
Energy at 298.15K	-554.236660
Nuclear repulsion energy	198.120279

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3115	14.11
2	A	3162	3055	7.76
3	A	3137	3032	1.55
4	A	1666	1610	6.00
5	A	1429	1381	10.29
6	A	1314	1270	0.81
7	A	1064	1028	0.44
8	A	998	964	9.56
9	A	917	886	22.64
10	A	725	701	0.96
11	A	624	603	13.67
12	A	380	367	0.39
13	A	192	185	0.00
14	A	82	80	0.25
15	A	3224	3115	8.76
16	A	3158	3051	12.07
17	A	3137	3031	6.24
18	A	1649	1593	84.37
19	A	1421	1373	5.44
20	A	1303	1259	17.57
21	A	1047	1012	10.47
22	A	988	955	80.77
23	A	917	886	54.14
24	A	708	684	22.57
25	A	597	577	20.57
26	A	402	388	1.46
27	A	73	71	3.42

Unscaled Zero Point Vibrational Energy (zpe) 18768.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18136.2 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 B3LYP/6-311G*

A	B	C
0.53221	0.06725	0.06185

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.687
C2	0.000	1.370	-0.446
C3	0.000	-1.370	-0.446
C4	-0.649	2.508	-0.212
C5	0.649	-2.508	-0.212
H6	0.637	1.246	-1.317
H7	-0.637	-1.246	-1.317
H8	-0.545	3.351	-0.886
H9	-1.286	2.643	0.656
H10	0.545	-3.351	-0.886
H11	1.286	-2.643	0.656

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7780	1.7780	2.7419	2.7419	2.4446	2.4446	3.7419	2.9393	3.7419	2.9393
C2	1.7780		2.7399	1.3304	3.9385	1.0862	2.8300	2.1012	2.1185	4.7726	4.3555
C3	1.7780	2.7399		3.9385	1.3304	2.8300	1.0862	4.7726	4.3555	2.1012	2.1185
C4	2.7419	1.3304	3.9385		5.1805	2.1132	3.9133	1.0848	1.0850	6.0169	5.5699
C5	2.7419	3.9385	1.3304	5.1805		3.9133	2.1132	6.0169	5.5699	1.0848	1.0850
H6	2.4446	1.0862	2.8300	2.1132	3.9133		2.7993	2.4519	3.0887	4.6183	4.4089
H7	2.4446	2.8300	1.0862	3.9133	2.1132	2.7993		4.6183	4.4089	2.4519	3.0887
H8	3.7419	2.1012	4.7726	1.0848	6.0169	2.4519	4.6183		1.8517	6.7900	6.4541
H9	2.9393	2.1185	4.3555	1.0850	5.5699	3.0887	4.4089	1.8517		6.4541	5.8782
H10	3.7419	4.7726	2.1012	6.0169	1.0848	4.6183	2.4519	6.7900	6.4541		1.8517
H11	2.9393	4.3555	2.1185	5.5699	1.0850	4.4089	3.0887	6.4541	5.8782	1.8517

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	123.144	S1	C2	H6	115.049
S1	C3	C5	123.144	S1	C3	H7	115.049
C2	S1	C3	100.799	C2	C4	H8	120.574
C2	C4	H9	122.252	C3	C5	H10	120.574
C3	C5	H11	122.252	C4	C2	H6	121.633
C5	C3	H7	121.633	H8	C4	H9	117.168
H10	C5	H11	117.168

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	S	0.206	-0.073
2	C	-0.366	-0.113
3	C	-0.366	-0.098
4	C	-0.402	-0.351
5	C	-0.402	-0.375
6	H	0.233	0.159
7	H	0.233	0.155
8	H	0.214	0.155
9	H	0.218	0.185
10	H	0.214	0.163
11	H	0.218	0.193

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	-1.226	1.226
CHELPG
AIM
ESP	0.001	-0.003	-1.198	1.198

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	6.216	-3.132	0.000
y	-3.132	15.645	0.000
z	0.000	0.000	7.485

<r²> (average value of r²) Å²

<r²>	186.816
(<r²>)^1/2	13.668

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-554.232228
Energy at 298.15K	-554.237652
HF Energy	-554.232228
Nuclear repulsion energy	201.278810

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3118	12.42
2	A	3225	3116	9.14
3	A	3166	3059	6.50
4	A	3155	3048	8.72
5	A	3141	3035	2.77
6	A	3137	3031	4.64
7	A	1660	1604	40.23
8	A	1650	1594	33.06
9	A	1429	1381	4.93
10	A	1426	1378	7.89
11	A	1316	1272	1.95
12	A	1304	1260	9.93
13	A	1067	1031	10.61
14	A	1042	1007	12.02
15	A	999	965	29.92
16	A	985	951	35.72
17	A	927	896	38.51
18	A	887	857	45.89
19	A	726	702	14.36
20	A	677	655	4.90
21	A	628	607	19.51
22	A	602	582	16.40
23	A	461	445	0.58
24	A	369	357	0.43
25	A	216	209	1.19
26	A	146	141	4.70
27	A	90	87	1.60

Unscaled Zero Point Vibrational Energy (zpe) 18828.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18194.1 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 B3LYP/6-311G*

A	B	C
0.25874	0.09178	0.07063

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.017	-0.979	-0.002
C2	1.098	0.375	0.373
C3	-1.574	-0.196	-0.017
C4	2.276	0.554	-0.219
C5	-1.845	1.102	-0.131
H6	0.765	1.007	1.192
H7	-2.368	-0.929	0.088
H8	2.952	1.331	0.123
H9	2.609	-0.065	-1.045
H10	-1.075	1.853	-0.266
H11	-2.872	1.449	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7728	1.7728	2.7389	2.7956	2.4350	2.3872	3.7375	2.9402	3.0465	3.7751
C2	1.7728		2.7601	1.3304	3.0736	1.0868	3.7146	2.1012	2.1185	2.7046	4.1404
C3	1.7728	2.7601		3.9273	1.3315	2.8949	1.0860	4.7791	4.3096	2.1237	2.0977
C4	2.7389	1.3304	3.9273		4.1583	2.1164	4.8849	1.0851	1.0847	3.5939	5.2267
C5	2.7956	3.0736	1.3315	4.1583		2.9282	2.1093	4.8100	4.6948	1.0840	1.0845
H6	2.4350	1.0868	2.8949	2.1164	2.9282		3.8453	2.4565	3.0911	2.4954	3.8854
H7	2.3872	3.7146	1.0860	4.8849	2.1093	3.8453		5.7810	5.1774	3.0885	2.4385
H8	3.7375	2.1012	4.7791	1.0851	4.8100	2.4565	5.7810		1.8516	4.0797	5.8304
H9	2.9402	2.1185	4.3096	1.0847	4.6948	3.0911	5.1774	1.8516		4.2261	5.7649
H10	3.0465	2.7046	2.1237	3.5939	1.0840	2.4954	3.0885	4.0797	4.2261		1.8497
H11	3.7751	4.1404	2.0977	5.2267	1.0845	3.8854	2.4385	5.8304	5.7649	1.8497

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	123.281	S1	C2	H6	114.615
S1	C3	C5	127.894	S1	C3	H7	110.941
C2	S1	C3	102.237	C2	C4	H8	120.552
C2	C4	H9	122.283	C3	C5	H10	122.760
C3	C5	H11	120.164	C4	C2	H6	121.901
C5	C3	H7	121.164	H8	C4	H9	117.160
H10	C5	H11	117.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.221
2	C	-0.373
3	C	-0.358
4	C	-0.399
5	C	-0.426
6	H	0.236
7	H	0.232
8	H	0.214
9	H	0.222
10	H	0.218
11	H	0.213

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

	x	y	z	Total
	-0.032	1.022	0.208	1.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.222	1.724	-0.799
y	1.724	-37.894	1.168
z	-0.799	1.168	-40.910

Traceless
	x	y	z
x	6.180	1.724	-0.799
y	1.724	-0.828	1.168
z	-0.799	1.168	-5.352

Polar
3z²-r²	-10.704
x²-y²	4.671
xy	1.724
xz	-0.799
yz	1.168

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

	x	y	z
x	13.317	-0.049	-0.739
y	-0.049	9.613	0.222
z	-0.739	0.222	5.359

<r²> (average value of r²) Å²

<r²>	166.629
(<r²>)^1/2	12.908

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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