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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-553.834995
Energy at 298.15K	-553.839987
Nuclear repulsion energy	197.583143

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3141	8.37
2	A	3097	3069	4.18
3	A	3080	3052	3.47
4	A	1611	1596	6.23
5	A	1371	1359	10.22
6	A	1263	1252	0.03
7	A	1022	1013	0.61
8	A	949	941	3.29
9	A	852	844	10.15
10	A	703	697	0.00
11	A	601	596	6.09
12	A	385	381	0.70
13	A	172	170	0.02
14	A	61	61	0.05
15	A	3170	3141	2.45
16	A	3094	3066	4.63
17	A	3079	3051	0.75
18	A	1590	1576	135.05
19	A	1365	1352	5.16
20	A	1243	1232	13.31
21	A	997	988	20.42
22	A	943	934	79.61
23	A	852	844	62.45
24	A	706	700	34.45
25	A	552	547	23.03
26	A	382	378	3.08
27	A	58	57	1.84

Unscaled Zero Point Vibrational Energy (zpe) 18183.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18018.2 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 PBEPBE/6-311G**

A	B	C
0.59069	0.06596	0.06023

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.649
C2	0.000	1.370	-0.475
C3	0.000	-1.370	-0.475
C4	-0.426	2.597	-0.144
C5	0.426	-2.597	-0.144
H6	0.439	1.157	-1.454
H7	-0.439	-1.157	-1.454
H8	-0.332	3.419	-0.855
H9	-0.860	2.821	0.832
H10	0.332	-3.419	-0.855
H11	0.860	-2.821	0.832

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7717	1.7717	2.7483	2.7483	2.4401	2.4401	3.7500	2.9550	3.7500	2.9550
C2	1.7717		2.7393	1.3401	4.0026	1.0939	2.7451	2.1106	2.1342	4.8150	4.4734
C3	1.7717	2.7393		4.0026	1.3401	2.7451	1.0939	4.8150	4.4734	2.1106	2.1342
C4	2.7483	1.3401	4.0026		5.2625	2.1296	3.9755	1.0911	1.0920	6.1045	5.6533
C5	2.7483	4.0026	1.3401	5.2625		3.9755	2.1296	6.1045	5.6533	1.0911	1.0920
H6	2.4401	1.0939	2.7451	2.1296	3.9755		2.4751	2.4634	3.1117	4.6161	4.6077
H7	2.4401	2.7451	1.0939	3.9755	2.1296	2.4751		4.6161	4.6077	2.4634	3.1117
H8	3.7500	2.1106	4.8150	1.0911	6.1045	2.4634	4.6161		1.8665	6.8699	6.5733
H9	2.9550	2.1342	4.4734	1.0920	5.6533	3.1117	4.6077	1.8665		6.5733	5.8987
H10	3.7500	4.8150	2.1106	6.1045	1.0911	4.6161	2.4634	6.8699	6.5733		1.8665
H11	2.9550	4.4734	2.1342	5.6533	1.0920	4.6077	3.1117	6.5733	5.8987	1.8665

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	123.460	S1	C2	H6	114.681
S1	C3	C5	123.460	S1	C3	H7	114.681
C2	S1	C3	101.259	C2	C4	H8	120.129
C2	C4	H9	122.356	C3	C5	H10	120.129
C3	C5	H11	122.356	C4	C2	H6	121.746
C5	C3	H7	121.746	H8	C4	H9	117.509
H10	C5	H11	117.509

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.230
2	C	-0.306
3	C	-0.306
4	C	-0.212
5	C	-0.212
6	H	0.151
7	H	0.151
8	H	0.126
9	H	0.125
10	H	0.126
11	H	0.125

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	-1.103	1.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.534	-1.206	0.000
y	-1.206	-33.498	0.000
z	0.000	0.000	-36.373

Traceless
	x	y	z
x	-6.599	-1.206	0.000
y	-1.206	5.456	0.000
z	0.000	0.000	1.143

Polar
3z²-r²	2.286
x²-y²	-8.036
xy	-1.206
xz	0.000
yz	0.000

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

	x	y	z
x	5.323	-2.257	0.000
y	-2.257	17.356	0.000
z	0.000	0.000	8.028

<r²> (average value of r²) Å²

<r²>	189.615
(<r²>)^1/2	13.770

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-553.836243
Energy at 298.15K	-553.841562
HF Energy	-553.836243
Nuclear repulsion energy	200.841009

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3141	6.20
2	A	3168	3139	5.24
3	A	3104	3075	3.35
4	A	3087	3058	4.95
5	A	3080	3052	1.26
6	A	3074	3046	2.86
7	A	1602	1588	51.81
8	A	1592	1578	36.51
9	A	1369	1357	3.50
10	A	1367	1354	8.58
11	A	1260	1249	1.36
12	A	1246	1234	7.94
13	A	1022	1012	12.53
14	A	994	985	11.96
15	A	957	948	27.28
16	A	942	933	39.89
17	A	876	868	35.38
18	A	840	833	42.00
19	A	715	708	14.77
20	A	672	666	5.31
21	A	605	600	15.57
22	A	584	579	17.10
23	A	453	448	0.65
24	A	355	352	0.51
25	A	212	210	0.91
26	A	152	150	4.73
27	A	89	89	1.16

Unscaled Zero Point Vibrational Energy (zpe) 18293.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18126.5 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 PBEPBE/6-311G**

A	B	C
0.26335	0.09071	0.06993

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.022	-0.971	0.002
C2	1.086	0.401	0.342
C3	-1.577	-0.212	-0.010
C4	2.303	0.540	-0.200
C5	-1.867	1.091	-0.137
H6	0.704	1.089	1.104
H7	-2.364	-0.962	0.112
H8	2.967	1.340	0.135
H9	2.678	-0.137	-0.970
H10	-1.099	1.851	-0.293
H11	-2.905	1.425	-0.093

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7692	1.7696	2.7440	2.7996	2.4336	2.3879	3.7458	2.9484	3.0506	3.7832
C2	1.7692		2.7550	1.3400	3.0699	1.0950	3.7161	2.1124	2.1321	2.6981	4.1431
C3	1.7696	2.7550		3.9571	1.3412	2.8526	1.0937	4.8036	4.3622	2.1366	2.1094
C4	2.7440	1.3400	3.9571		4.2069	2.1351	4.9127	1.0920	1.0918	3.6474	5.2841
C5	2.7996	3.0699	1.3412	4.2069		2.8550	2.1271	4.8475	4.7807	1.0914	1.0913
H6	2.4336	1.0950	2.8526	2.1351	2.8550		3.8212	2.4738	3.1144	2.4054	3.8178
H7	2.3879	3.7161	1.0937	4.9127	2.1271	3.8212		5.8062	5.2216	3.1107	2.4558
H8	3.7458	2.1124	4.8036	1.0920	4.8475	2.4738	5.8062		1.8677	4.1200	5.8768
H9	2.9484	2.1321	4.3622	1.0918	4.7807	3.1144	5.2216	1.8677		4.3214	5.8629
H10	3.0506	2.6981	2.1366	3.6474	1.0914	2.4054	3.1107	4.1200	4.3214		1.8664
H11	3.7832	4.1431	2.1094	5.2841	1.0913	3.8178	2.4558	5.8768	5.8629	1.8664

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	123.309	S1	C2	H6	114.285
S1	C3	C5	127.772	S1	C3	H7	110.802
C2	S1	C3	102.251	C2	C4	H8	120.247
C2	C4	H9	122.167	C3	C5	H10	122.551
C3	C5	H11	119.911	C4	C2	H6	122.200
C5	C3	H7	121.425	H8	C4	H9	117.579
H10	C5	H11	117.536

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.218
2	C	-0.316
3	C	-0.302
4	C	-0.200
5	C	-0.222
6	H	0.159
7	H	0.154
8	H	0.127
9	H	0.131
10	H	0.126
11	H	0.125

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

	x	y	z	Total
	-0.070	0.903	0.205	0.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.293	1.569	-0.827
y	1.569	-37.522	1.102
z	-0.827	1.102	-40.935

Traceless
	x	y	z
x	5.936	1.569	-0.827
y	1.569	-0.408	1.102
z	-0.827	1.102	-5.527

Polar
3z²-r²	-11.055
x²-y²	4.229
xy	1.569
xz	-0.827
yz	1.102

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

	x	y	z
x	14.234	-0.114	-0.675
y	-0.114	9.873	0.239
z	-0.675	0.239	5.408

<r²> (average value of r²) Å²

<r²>	167.643
(<r²>)^1/2	12.948

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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