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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-554.088692
Energy at 298.15K	-554.093646
Nuclear repulsion energy	197.995047

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3149	4.94
2	A	3178	3067	3.63
3	A	3160	3049	3.88
4	A	1678	1619	4.06
5	A	1399	1350	7.90
6	A	1291	1246	0.36
7	A	1047	1010	0.78
8	A	967	933	0.00
9	A	879	848	0.00
10	A	724	699	0.33
11	A	613	592	0.00
12	A	405	391	0.69
13	A	172	166	0.14
14	A	34	33	0.00
15	A	3263	3149	0.21
16	A	3179	3068	1.37
17	A	3160	3050	0.03
18	A	1654	1596	162.67
19	A	1394	1345	4.66
20	A	1261	1217	15.55
21	A	1016	980	30.23
22	A	975	941	48.13
23	A	880	849	67.35
24	A	741	715	44.98
25	A	550	531	21.62
26	A	385	372	4.33
27	A	18	18	0.13

Unscaled Zero Point Vibrational Energy (zpe) 18642.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17990.3 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 B3PW91/cc-pVDZ

A	B	C
0.63603	0.06576	0.05959

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.624
C2	0.000	1.366	-0.491
C3	0.000	-1.366	-0.491
C4	-0.001	2.645	-0.100
C5	0.001	-2.645	-0.100
H6	0.001	1.096	-1.552
H7	-0.001	-1.096	-1.552
H8	-0.001	3.442	-0.846
H9	-0.002	2.937	0.953
H10	0.001	-3.442	-0.846
H11	0.002	-2.937	0.953

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7635	1.7635	2.7422	2.7422	2.4362	2.4362	3.7428	2.9550	3.7428	2.9550
C2	1.7635		2.7328	1.3367	4.0301	1.0950	2.6811	2.1058	2.1330	4.8215	4.5387
C3	1.7635	2.7328		4.0301	1.3367	2.6811	1.0950	4.8215	4.5387	2.1058	2.1330
C4	2.7422	1.3367	4.0301		5.2896	2.1228	4.0123	1.0916	1.0927	6.1323	5.6799
C5	2.7422	4.0301	1.3367	5.2896		4.0123	2.1228	6.1323	5.6799	1.0916	1.0927
H6	2.4362	1.0950	2.6811	2.1228	4.0123		2.1916	2.4501	3.1083	4.5924	4.7469
H7	2.4362	2.6811	1.0950	4.0123	2.1228	2.1916		4.5924	4.7469	2.4501	3.1083
H8	3.7428	2.1058	4.8215	1.0916	6.1323	2.4501	4.5924		1.8683	6.8841	6.6274
H9	2.9550	2.1330	4.5387	1.0927	5.6799	3.1083	4.7469	1.8683		6.6274	5.8732
H10	3.7428	4.8215	2.1058	6.1323	1.0916	4.5924	2.4501	6.8841	6.6274		1.8683
H11	2.9550	4.5387	2.1330	5.6799	1.0927	4.7469	3.1083	6.6274	5.8732	1.8683

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	123.803	S1	C2	H6	114.905
S1	C3	C5	123.803	S1	C3	H7	114.905
C2	S1	C3	101.578	C2	C4	H8	119.931
C2	C4	H9	122.476	C3	C5	H10	119.931
C3	C5	H11	122.476	C4	C2	H6	121.293
C5	C3	H7	121.293	H8	C4	H9	117.593
H10	C5	H11	117.593

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.110
2	C	-0.184
3	C	-0.184
4	C	-0.028
5	C	-0.028
6	H	0.053
7	H	0.053
8	H	0.054
9	H	0.050
10	H	0.054
11	H	0.050

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	-1.093	1.093
CHELPG
AIM
ESP

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	189.923
(<r²>)^1/2	13.781

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-554.089098
Energy at 298.15K	-554.094518
HF Energy	-554.089098
Nuclear repulsion energy	201.102753

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3148	4.00
2	A	3259	3145	2.81
3	A	3186	3075	2.87
4	A	3173	3062	4.25
5	A	3161	3050	0.98
6	A	3155	3044	1.21
7	A	1667	1609	50.36
8	A	1658	1600	32.25
9	A	1397	1348	4.68
10	A	1393	1344	5.28
11	A	1285	1240	1.72
12	A	1267	1223	9.72
13	A	1045	1008	12.46
14	A	1016	981	11.83
15	A	988	954	22.96
16	A	976	942	33.00
17	A	916	884	28.54
18	A	880	849	36.62
19	A	744	718	15.48
20	A	697	673	5.16
21	A	619	598	12.68
22	A	600	579	12.79
23	A	463	447	0.49
24	A	361	349	0.49
25	A	213	206	0.76
26	A	149	144	4.16
27	A	88	85	1.05

Unscaled Zero Point Vibrational Energy (zpe) 18809.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18151.4 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 B3PW91/cc-pVDZ

A	B	C
0.26878	0.09019	0.06981

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.027	-0.960	0.009
C2	1.086	0.416	0.327
C3	-1.574	-0.220	-0.012
C4	2.310	0.530	-0.197
C5	-1.886	1.075	-0.134
H6	0.701	1.135	1.060
H7	-2.354	-0.981	0.094
H8	2.971	1.340	0.120
H9	2.693	-0.179	-0.935
H10	-1.132	1.852	-0.273
H11	-2.933	1.386	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7651	1.7640	2.7335	2.7968	2.4388	2.3832	3.7374	2.9334	3.0549	3.7783
C2	1.7651		2.7555	1.3367	3.0783	1.0958	3.7200	2.1098	2.1288	2.7087	4.1556
C3	1.7640	2.7555		3.9598	1.3378	2.8568	1.0949	4.8071	4.3655	2.1353	2.1055
C4	2.7335	1.3367	3.9598		4.2314	2.1292	4.9113	1.0928	1.0929	3.6875	5.3126
C5	2.7968	3.0783	1.3378	4.2314		2.8501	2.1208	4.8709	4.8144	1.0922	1.0922
H6	2.4388	1.0958	2.8568	2.1292	2.8501		3.8399	2.4653	3.1103	2.3769	3.8235
H7	2.3832	3.7200	1.0949	4.9113	2.1208	3.8399		5.8091	5.2129	3.1076	2.4442
H8	3.7374	2.1098	4.8071	1.0928	4.8709	2.4653	5.8091		1.8707	4.1532	5.9080
H9	2.9334	2.1288	4.3655	1.0929	4.8144	3.1103	5.2129	1.8707		4.3809	5.8979
H10	3.0549	2.7087	2.1353	3.6875	1.0922	2.3769	3.1076	4.1532	4.3809		1.8682
H11	3.7783	4.1556	2.1055	5.3126	1.0922	3.8235	2.4442	5.9080	5.8979	1.8682

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	122.994	S1	C2	H6	114.941
S1	C3	C5	128.230	S1	C3	H7	110.761
C2	S1	C3	102.664	C2	C4	H8	120.225
C2	C4	H9	122.052	C3	C5	H10	122.664
C3	C5	H11	119.761	C4	C2	H6	121.857
C5	C3	H7	121.009	H8	C4	H9	117.716
H10	C5	H11	117.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.077
2	C	-0.190
3	C	-0.176
4	C	-0.014
5	C	-0.032
6	H	0.063
7	H	0.062
8	H	0.055
9	H	0.053
10	H	0.051
11	H	0.051

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

	x	y	z	Total
	-0.081	0.875	0.198	0.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.827	1.507	-0.713
y	1.507	-36.759	1.102
z	-0.713	1.102	-40.311

Traceless
	x	y	z
x	5.708	1.507	-0.713
y	1.507	-0.190	1.102
z	-0.713	1.102	-5.518

Polar
3z²-r²	-11.037
x²-y²	3.932
xy	1.507
xz	-0.713
yz	1.102

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

	x	y	z
x	13.625	-0.098	-0.699
y	-0.098	9.205	0.290
z	-0.699	0.290	4.807

<r²> (average value of r²) Å²

<r²>	167.384
(<r²>)^1/2	12.938

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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