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 B3PW91/6-311G*

	hartrees
Energy at 0K	-554.114606
Energy at 298.15K	-554.119810
Nuclear repulsion energy	198.742656

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3117	11.46
2	A	3171	3053	6.40
3	A	3147	3029	1.84
4	A	1674	1611	6.15
5	A	1424	1371	9.94
6	A	1311	1262	0.49
7	A	1063	1023	0.66
8	A	996	959	8.61
9	A	909	876	21.73
10	A	735	708	0.58
11	A	627	603	13.21
12	A	384	370	0.45
13	A	186	179	0.00
14	A	79	76	0.18
15	A	3238	3117	6.49
16	A	3167	3049	10.35
17	A	3146	3029	4.52
18	A	1655	1593	96.59
19	A	1417	1364	4.32
20	A	1299	1250	15.46
21	A	1043	1004	12.57
22	A	986	949	84.78
23	A	909	875	60.71
24	A	727	700	24.35
25	A	595	572	22.20
26	A	399	384	1.67
27	A	69	66	3.29

Unscaled Zero Point Vibrational Energy (zpe) 18796.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18095.1 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 B3PW91/6-311G*

A	B	C
0.54914	0.06750	0.06201

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.675
C2	0.000	1.362	-0.451
C3	0.000	-1.362	-0.451
C4	-0.608	2.517	-0.195
C5	0.608	-2.517	-0.195
H6	0.604	1.222	-1.344
H7	-0.604	-1.222	-1.344
H8	-0.502	3.356	-0.876
H9	-1.210	2.671	0.695
H10	0.502	-3.356	-0.876
H11	1.210	-2.671	0.695

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7668	1.7668	2.7320	2.7320	2.4359	2.4359	3.7312	2.9321	3.7312	2.9321
C2	1.7668		2.7235	1.3303	3.9347	1.0871	2.7998	2.1003	2.1189	4.7638	4.3632
C3	1.7668	2.7235		3.9347	1.3303	2.7998	1.0871	4.7638	4.3632	2.1003	2.1189
C4	2.7320	1.3303	3.9347		5.1793	2.1129	3.9119	1.0853	1.0857	6.0162	5.5689
C5	2.7320	3.9347	1.3303	5.1793		3.9119	2.1129	6.0162	5.5689	1.0853	1.0857
H6	2.4359	1.0871	2.7998	2.1129	3.9119		2.7266	2.4490	3.0894	4.6036	4.4360
H7	2.4359	2.7998	1.0871	3.9119	2.1129	2.7266		4.6036	4.4360	2.4490	3.0894
H8	3.7312	2.1003	4.7638	1.0853	6.0162	2.4490	4.6036		1.8539	6.7875	6.4595
H9	2.9321	2.1189	4.3632	1.0857	5.5689	3.0894	4.4360	1.8539		6.4595	5.8642
H10	3.7312	4.7638	2.1003	6.0162	1.0853	4.6036	2.4490	6.7875	6.4595		1.8539
H11	2.9321	4.3632	2.1189	5.5689	1.0857	4.4360	3.0894	6.4595	5.8642	1.8539

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	123.177	S1	C2	H6	115.114
S1	C3	C5	123.177	S1	C3	H7	115.114
C2	S1	C3	100.845	C2	C4	H8	120.457
C2	C4	H9	122.246	C3	C5	H10	120.457
C3	C5	H11	122.246	C4	C2	H6	121.532
C5	C3	H7	121.532	H8	C4	H9	117.290
H10	C5	H11	117.290

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.223
2	C	-0.391
3	C	-0.391
4	C	-0.426
5	C	-0.426
6	H	0.248
7	H	0.248
8	H	0.227
9	H	0.231
10	H	0.227
11	H	0.231

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	-1.204	1.204
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>	185.877
(<r²>)^1/2	13.634

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-554.115579
Energy at 298.15K	-554.121027
HF Energy	-554.115579
Nuclear repulsion energy	202.012972

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3118	10.21
2	A	3238	3118	6.96
3	A	3177	3058	5.64
4	A	3163	3045	7.37
5	A	3149	3032	2.39
6	A	3145	3028	4.00
7	A	1666	1604	44.07
8	A	1657	1595	33.84
9	A	1424	1371	4.36
10	A	1421	1368	7.80
11	A	1312	1263	1.69
12	A	1299	1251	8.79
13	A	1065	1025	11.10
14	A	1038	999	13.49
15	A	998	961	29.79
16	A	983	946	38.15
17	A	922	888	40.98
18	A	883	850	49.19
19	A	742	714	13.65
20	A	694	669	5.07
21	A	630	606	19.38
22	A	605	582	17.51
23	A	463	445	0.57
24	A	368	354	0.48
25	A	219	211	1.10
26	A	149	144	4.92
27	A	91	87	1.56

Unscaled Zero Point Vibrational Energy (zpe) 18869.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18165.6 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 B3PW91/6-311G*

A	B	C
0.26115	0.09258	0.07119

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.974	-0.003
C2	1.086	0.377	0.366
C3	-1.566	-0.199	-0.013
C4	2.271	0.549	-0.213
C5	-1.836	1.099	-0.134
H6	0.743	1.019	1.175
H7	-2.362	-0.930	0.101
H8	2.943	1.330	0.131
H9	2.614	-0.081	-1.027
H10	-1.064	1.846	-0.281
H11	-2.864	1.446	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7621	1.7617	2.7291	2.7832	2.4263	2.3813	3.7269	2.9317	3.0330	3.7629
C2	1.7621		2.7400	1.3303	3.0513	1.0879	3.6970	2.1005	2.1183	2.6832	4.1178
C3	1.7617	2.7400		3.9144	1.3314	2.8681	1.0869	4.7632	4.3030	2.1233	2.0971
C4	2.7291	1.3303	3.9144		4.1449	2.1170	4.8739	1.0857	1.0853	3.5793	5.2140
C5	2.7832	3.0513	1.3314	4.1449		2.8937	2.1090	4.7922	4.6903	1.0850	1.0851
H6	2.4263	1.0879	2.8681	2.1170	2.8937		3.8202	2.4550	3.0920	2.4636	3.8482
H7	2.3813	3.6970	1.0869	4.8739	2.1090	3.8202		5.7665	5.1730	3.0887	2.4363
H8	3.7269	2.1005	4.7632	1.0857	4.7922	2.4550	5.7665		1.8544	4.0610	5.8123
H9	2.9317	2.1183	4.3030	1.0853	4.6903	3.0920	5.1730	1.8544		4.2194	5.7626
H10	3.0330	2.6832	2.1233	3.5793	1.0850	2.4636	3.0887	4.0610	4.2194		1.8530
H11	3.7629	4.1178	2.0971	5.2140	1.0851	3.8482	2.4363	5.8123	5.7626	1.8530

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	123.283	S1	C2	H6	114.632
S1	C3	C5	127.713	S1	C3	H7	111.208
C2	S1	C3	102.072	C2	C4	H8	120.448
C2	C4	H9	122.212	C3	C5	H10	122.649
C3	C5	H11	120.071	C4	C2	H6	121.868
C5	C3	H7	121.078	H8	C4	H9	117.334
H10	C5	H11	117.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.234
2	C	-0.403
3	C	-0.381
4	C	-0.420
5	C	-0.452
6	H	0.252
7	H	0.246
8	H	0.228
9	H	0.235
10	H	0.234
11	H	0.227

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

	x	y	z	Total
	-0.043	1.013	0.207	1.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.754	1.720	-0.880
y	1.720	-37.409	1.197
z	-0.880	1.197	-40.647

Traceless
	x	y	z
x	6.274	1.720	-0.880
y	1.720	-0.708	1.197
z	-0.880	1.197	-5.566

Polar
3z²-r²	-11.132
x²-y²	4.655
xy	1.720
xz	-0.880
yz	1.197

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

	x	y	z
x	13.266	-0.076	-0.730
y	-0.076	9.517	0.200
z	-0.730	0.200	5.309

<r²> (average value of r²) Å²

<r²>	165.239
(<r²>)^1/2	12.855

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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