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 B1B95/6-31G*

	hartrees
Energy at 0K	-554.111164
Energy at 298.15K	-554.116296
Nuclear repulsion energy	199.138950

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3123	8.99
2	A	3216	3053	4.24
3	A	3198	3036	2.88
4	A	1711	1625	5.52
5	A	1443	1370	8.94
6	A	1324	1257	0.23
7	A	1072	1018	0.41
8	A	1004	953	2.36
9	A	913	867	10.75
10	A	746	708	0.00
11	A	628	596	5.48
12	A	396	376	0.72
13	A	178	169	0.01
14	A	60	57	0.02
15	A	3290	3123	3.07
16	A	3214	3051	6.34
17	A	3198	3036	0.80
18	A	1691	1605	100.29
19	A	1437	1364	5.07
20	A	1305	1239	15.80
21	A	1046	993	15.52
22	A	996	946	69.85
23	A	913	867	63.45
24	A	752	714	28.07
25	A	584	554	17.53
26	A	392	372	2.05
27	A	56	53	2.13

Unscaled Zero Point Vibrational Energy (zpe) 19025.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 18061.1 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 B1B95/6-31G*

A	B	C
0.59085	0.06722	0.06134

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.651
C2	0.000	1.355	-0.469
C3	0.000	-1.355	-0.469
C4	0.442	2.569	-0.152
C5	-0.442	-2.569	-0.152
H6	-0.447	1.153	-1.438
H7	0.447	-1.153	-1.438
H8	0.353	3.386	-0.857
H9	0.887	2.789	0.812
H10	-0.353	-3.386	-0.857
H11	-0.887	-2.789	0.812

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7582	1.7582	2.7270	2.7270	2.4279	2.4279	3.7235	2.9314	3.7235	2.9314
C2	1.7582		2.7096	1.3302	3.9609	1.0860	2.7250	2.0978	2.1183	4.7697	4.4275
C3	1.7582	2.7096		3.9609	1.3302	2.7250	1.0860	4.7697	4.4275	2.0978	2.1183
C4	2.7270	1.3302	3.9609		5.2125	2.1096	3.9374	1.0834	1.0842	6.0486	5.6036
C5	2.7270	3.9609	1.3302	5.2125		3.9374	2.1096	6.0486	5.6036	1.0834	1.0842
H6	2.4279	1.0860	2.7250	2.1096	3.9374		2.4724	2.4425	3.0859	4.5768	4.5604
H7	2.4279	2.7250	1.0860	3.9374	2.1096	2.4724		4.5768	4.5604	2.4425	3.0859
H8	3.7235	2.0978	4.7697	1.0834	6.0486	2.4425	4.5768		1.8512	6.8088	6.5160
H9	2.9314	2.1183	4.4275	1.0842	5.6036	3.0859	4.5604	1.8512		6.5160	5.8541
H10	3.7235	4.7697	2.0978	6.0486	1.0834	4.5768	2.4425	6.8088	6.5160		1.8512
H11	2.9314	4.4275	2.1183	5.6036	1.0842	4.5604	3.0859	6.5160	5.8541	1.8512

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	123.418	S1	C2	H6	115.168
S1	C3	C5	123.418	S1	C3	H7	115.168
C2	S1	C3	100.806	C2	C4	H8	120.374
C2	C4	H9	122.322	C3	C5	H10	120.374
C3	C5	H11	122.322	C4	C2	H6	121.314
C5	C3	H7	121.314	H8	C4	H9	117.299
H10	C5	H11	117.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.218
2	C	-0.291
3	C	-0.291
4	C	-0.357
5	C	-0.357
6	H	0.191
7	H	0.191
8	H	0.173
9	H	0.176
10	H	0.173
11	H	0.176

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	-1.231	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.442	1.255	0.000
y	1.255	-32.245	0.000
z	0.000	0.000	-35.601

Traceless
	x	y	z
x	-6.519	1.255	0.000
y	1.255	5.777	0.000
z	0.000	0.000	0.742

Polar
3z²-r²	1.484
x²-y²	-8.197
xy	1.255
xz	0.000
yz	0.000

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

	x	y	z
x	4.732	2.269	0.000
y	2.269	15.424	0.000
z	0.000	0.000	7.138

<r²> (average value of r²) Å²

<r²>	186.081
(<r²>)^1/2	13.641

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-554.112650
Energy at 298.15K	-554.118163
HF Energy	-554.112650
Nuclear repulsion energy	202.559546

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3123	8.49
2	A	3289	3122	4.81
3	A	3224	3060	4.66
4	A	3208	3045	5.25
5	A	3200	3038	1.03
6	A	3193	3031	2.39
7	A	1702	1616	36.97
8	A	1692	1606	27.02
9	A	1441	1368	2.76
10	A	1438	1365	7.16
11	A	1317	1251	2.34
12	A	1309	1242	8.74
13	A	1070	1016	10.35
14	A	1041	988	10.46
15	A	1020	968	30.73
16	A	998	947	30.65
17	A	935	887	35.24
18	A	900	854	41.54
19	A	760	721	12.08
20	A	715	679	4.29
21	A	635	603	13.80
22	A	614	583	12.43
23	A	467	443	0.60
24	A	369	351	0.61
25	A	242	230	1.09
26	A	154	146	4.72
27	A	94	89	1.21

Unscaled Zero Point Vibrational Energy (zpe) 19157.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 18185.9 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 B1B95/6-31G*

A	B	C
0.26414	0.09313	0.07142

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.018	-0.971	0.001
C2	1.070	0.393	0.344
C3	-1.562	-0.206	-0.012
C4	2.275	0.540	-0.199
C5	-1.832	1.092	-0.135
H6	0.697	1.074	1.104
H7	-2.359	-0.934	0.104
H8	2.932	1.338	0.127
H9	2.648	-0.130	-0.966
H10	-1.058	1.837	-0.284
H11	-2.857	1.440	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7560	1.7559	2.7233	2.7746	2.4206	2.3796	3.7199	2.9253	3.0204	3.7541
C2	1.7560		2.7226	1.3301	3.0233	1.0871	3.6844	2.0995	2.1163	2.6475	4.0886
C3	1.7559	2.7226		3.9135	1.3313	2.8259	1.0856	4.7540	4.3173	2.1210	2.0964
C4	2.7233	1.3301	3.9135		4.1447	2.1159	4.8721	1.0841	1.0840	3.5780	5.2120
C5	2.7746	3.0233	1.3313	4.1447		2.8161	2.1069	4.7777	4.7172	1.0838	1.0836
H6	2.4206	1.0871	2.8259	2.1159	2.8161		3.7906	2.4539	3.0892	2.3641	3.7695
H7	2.3796	3.6844	1.0856	4.8721	2.1069	3.7906		5.7581	5.1824	3.0849	2.4343
H8	3.7199	2.0995	4.7540	1.0841	4.7777	2.4539	5.7581		1.8523	4.0426	5.7948
H9	2.9253	2.1163	4.3173	1.0840	4.7172	3.0892	5.1824	1.8523		4.2506	5.7902
H10	3.0204	2.6475	2.1210	3.5780	1.0838	2.3641	3.0849	4.0426	4.2506		1.8515
H11	3.7541	4.0886	2.0964	5.2120	1.0836	3.7695	2.4343	5.7948	5.7902	1.8515

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	123.284	S1	C2	H6	114.680
S1	C3	C5	127.448	S1	C3	H7	111.558
C2	S1	C3	101.657	C2	C4	H8	120.485
C2	C4	H9	122.143	C3	C5	H10	122.520
C3	C5	H11	120.129	C4	C2	H6	121.846
C5	C3	H7	120.993	H8	C4	H9	117.365
H10	C5	H11	117.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.211
2	C	-0.296
3	C	-0.299
4	C	-0.344
5	C	-0.360
6	H	0.196
7	H	0.195
8	H	0.174
9	H	0.180
10	H	0.172
11	H	0.172

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

	x	y	z	Total
	-0.089	1.035	0.211	1.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.172	1.550	-0.790
y	1.550	-36.698	1.125
z	-0.790	1.125	-39.885

Traceless
	x	y	z
x	6.119	1.550	-0.790
y	1.550	-0.670	1.125
z	-0.790	1.125	-5.450

Polar
3z²-r²	-10.899
x²-y²	4.526
xy	1.550
xz	-0.790
yz	1.125

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

	x	y	z
x	12.589	0.012	-0.775
y	0.012	8.833	0.238
z	-0.775	0.238	4.761

<r²> (average value of r²) Å²

<r²>	164.074
(<r²>)^1/2	12.809

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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