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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-553.814433
Energy at 298.15K	-553.819531
HF Energy	-553.603036
Nuclear repulsion energy	198.262905

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3122	9.64
2	A	3220	3056	5.52
3	A	3199	3037	1.44
4	A	1689	1603	4.95
5	A	1456	1382	8.85
6	A	1333	1265	0.84
7	A	1079	1024	0.21
8	A	1009	958	4.11
9	A	916	870	11.91
10	A	741	703	0.03
11	A	628	596	6.98
12	A	392	372	0.59
13	A	186	177	0.01
14	A	41	39	0.15
15	B	3289	3122	4.05
16	B	3216	3052	9.52
17	B	3199	3036	1.63
18	B	1671	1586	70.18
19	B	1448	1374	7.35
20	B	1318	1251	16.87
21	B	1057	1003	12.08
22	B	1001	950	67.67
23	B	916	869	51.01
24	B	734	697	21.18
25	B	592	562	15.95
26	B	401	380	1.37
27	B	46	44	3.08

Unscaled Zero Point Vibrational Energy (zpe) 19032.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 18065.7 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 B2PLYP/6-31G*

A	B	C
0.54084	0.06746	0.06157

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.687
C2	0.000	1.357	-0.452
C3	0.000	-1.357	-0.452
C4	-0.590	2.529	-0.200
C5	0.590	-2.529	-0.200
H6	0.530	1.180	-1.384
H7	-0.530	-1.180	-1.384
H8	-0.561	3.328	-0.932
H9	-1.113	2.725	0.730
H10	0.561	-3.328	-0.932
H11	1.113	-2.725	0.730

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7724	1.7724	2.7445	2.7445	2.4421	2.4421	3.7434	2.9436	3.7434	2.9436
C2	1.7724		2.7148	1.3360	3.9392	1.0862	2.7547	2.1044	2.1228	4.7433	4.3933
C3	1.7724	2.7148		3.9392	1.3360	2.7547	1.0862	4.7433	4.3933	2.1044	2.1228
C4	2.7445	1.3360	3.9392		5.1942	2.1154	3.8943	1.0841	1.0846	6.0140	5.6008
C5	2.7445	3.9392	1.3360	5.1942		3.8943	2.1154	6.0140	5.6008	1.0841	1.0846
H6	2.4421	1.0862	2.7547	2.1154	3.8943		2.5873	2.4508	3.0906	4.5311	4.4788
H7	2.4421	2.7547	1.0862	3.8943	2.1154	2.5873		4.5311	4.4788	2.4508	3.0906
H8	3.7434	2.1044	4.7433	1.0841	6.0140	2.4508	4.5311		1.8524	6.7500	6.4963
H9	2.9436	2.1228	4.3933	1.0846	5.6008	3.0906	4.4788	1.8524		6.4963	5.8866
H10	3.7434	4.7433	2.1044	6.0140	1.0841	4.5311	2.4508	6.7500	6.4963		1.8524
H11	2.9436	4.3933	2.1228	5.6008	1.0846	4.4788	3.0906	6.4963	5.8866	1.8524

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	123.385	S1	C2	H6	115.255
S1	C3	C5	123.385	S1	C3	H7	115.255
C2	S1	C3	99.970	C2	C4	H8	120.454
C2	C4	H9	122.213	C3	C5	H10	120.454
C3	C5	H11	122.213	C4	C2	H6	121.357
C5	C3	H7	121.357	H8	C4	H9	117.333
H10	C5	H11	117.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.194
2	C	-0.287
3	C	-0.287
4	C	-0.344
5	C	-0.344
6	H	0.188
7	H	0.188
8	H	0.170
9	H	0.175
10	H	0.170
11	H	0.175

Electric dipole moments

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	5.267	-2.893	0.000
y	-2.893	14.548	0.000
z	0.000	0.000	7.037

<r²> (average value of r²) Å²

<r²>	186.391
(<r²>)^1/2	13.653

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-553.816252
Energy at 298.15K	-553.821719
HF Energy	-553.604357
Nuclear repulsion energy	201.577982

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3124	8.18
2	A	3289	3122	5.97
3	A	3224	3060	6.16
4	A	3213	3050	6.88
5	A	3203	3040	1.25
6	A	3197	3035	2.11
7	A	1682	1596	28.48
8	A	1672	1587	22.90
9	A	1455	1381	4.22
10	A	1452	1378	6.81
11	A	1331	1264	2.55
12	A	1321	1254	10.47
13	A	1082	1027	9.74
14	A	1055	1002	11.42
15	A	1015	963	24.16
16	A	1000	949	36.24
17	A	934	886	29.89
18	A	895	850	36.81
19	A	751	713	10.60
20	A	703	667	4.20
21	A	637	604	13.93
22	A	612	581	11.07
23	A	465	441	0.51
24	A	372	353	0.57
25	A	225	213	1.26
26	A	146	139	4.40
27	A	91	86	1.49

Unscaled Zero Point Vibrational Energy (zpe) 19155.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 18182.8 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 B2PLYP/6-31G*

A	B	C
0.25702	0.09282	0.07106

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.983	0.001
C2	1.083	0.377	0.372
C3	-1.568	-0.198	-0.021
C4	2.269	0.554	-0.218
C5	-1.828	1.109	-0.131
H6	0.743	1.020	1.178
H7	-2.373	-0.921	0.077
H8	2.939	1.338	0.118
H9	2.608	-0.078	-1.031
H10	-1.049	1.851	-0.258
H11	-2.852	1.464	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7679	1.7680	2.7365	2.7919	2.4352	2.3910	3.7348	2.9336	3.0386	3.7712
C2	1.7679		2.7413	1.3362	3.0440	1.0868	3.7035	2.1058	2.1213	2.6676	4.1103
C3	1.7680	2.7413		3.9156	1.3374	2.8750	1.0860	4.7643	4.2990	2.1275	2.1015
C4	2.7365	1.3362	3.9156		4.1357	2.1202	4.8799	1.0846	1.0843	3.5627	5.2028
C5	2.7919	3.0440	1.3374	4.1357		2.8870	2.1119	4.7795	4.6800	1.0837	1.0840
H6	2.4352	1.0868	2.8750	2.1202	2.8870		3.8330	2.4594	3.0929	2.4421	3.8425
H7	2.3910	3.7035	1.0860	4.8799	2.1119	3.8330		5.7729	5.1726	3.0903	2.4385
H8	3.7348	2.1058	4.7643	1.0846	4.7795	2.4594	5.7729		1.8530	4.0384	5.7971
H9	2.9336	2.1213	4.2990	1.0843	4.6800	3.0929	5.1726	1.8530		4.2064	5.7495
H10	3.0386	2.6676	2.1275	3.5627	1.0837	2.4421	3.0903	4.0384	4.2064		1.8512
H11	3.7712	4.1103	2.1015	5.2028	1.0840	3.8425	2.4385	5.7971	5.7495	1.8512

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	123.069	S1	C2	H6	114.993
S1	C3	C5	127.517	S1	C3	H7	111.566
C2	S1	C3	101.661	C2	C4	H8	120.539
C2	C4	H9	122.076	C3	C5	H10	122.637
C3	C5	H11	120.065	C4	C2	H6	121.755
C5	C3	H7	120.915	H8	C4	H9	117.379
H10	C5	H11	117.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.186
2	C	-0.270
3	C	-0.273
4	C	-0.326
5	C	-0.343
6	H	0.184
7	H	0.181
8	H	0.164
9	H	0.172
10	H	0.163
11	H	0.162

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

	x	y	z	Total
	-0.055	1.095	0.218	1.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.685	1.614	-0.691
y	1.614	-37.376	1.122
z	-0.691	1.122	-40.066

Traceless
	x	y	z
x	6.036	1.614	-0.691
y	1.614	-1.000	1.122
z	-0.691	1.122	-5.036

Polar
3z²-r²	-10.072
x²-y²	4.691
xy	1.614
xz	-0.691
yz	1.122

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

	x	y	z
x	12.248	0.088	-0.784
y	0.088	8.767	0.255
z	-0.784	0.255	4.830

<r²> (average value of r²) Å²

<r²>	165.335
(<r²>)^1/2	12.858

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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