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/6-31+G**

	hartrees
Energy at 0K	-553.784060
Energy at 298.15K	-553.788960
Nuclear repulsion energy	197.176096

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3156	7.70
2	A	3111	3075	3.01
3	A	3098	3063	5.94
4	A	1616	1597	7.17
5	A	1378	1363	10.40
6	A	1271	1257	0.15
7	A	1029	1017	0.75
8	A	935	924	0.86
9	A	841	831	4.58
10	A	707	699	0.12
11	A	597	590	1.94
12	A	394	390	1.05
13	A	173	171	0.11
14	A	45	44	0.02
15	A	3192	3156	0.80
16	A	3110	3075	1.98
17	A	3098	3063	0.31
18	A	1592	1574	181.69
19	A	1371	1356	11.71
20	A	1243	1229	10.42
21	A	999	988	29.21
22	A	936	925	70.83
23	A	841	832	85.38
24	A	717	708	42.09
25	A	540	533	29.97
26	A	381	376	3.78
27	A	39	38	0.78

Unscaled Zero Point Vibrational Energy (zpe) 18221.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 18014.1 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 PBEPBE/6-31+G**

A	B	C
0.61746	0.06530	0.05934

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.635
C2	0.000	1.369	-0.485
C3	0.000	-1.369	-0.485
C4	0.244	2.642	-0.117
C5	-0.244	-2.642	-0.117
H6	-0.255	1.116	-1.521
H7	0.255	-1.116	-1.521
H8	0.182	3.443	-0.857
H9	0.496	2.921	0.910
H10	-0.182	-3.443	-0.857
H11	-0.496	-2.921	0.910

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7691	1.7691	2.7576	2.7576	2.4413	2.4413	3.7574	2.9752	3.7574	2.9752
C2	1.7691		2.7379	1.3469	4.0348	1.0964	2.7040	2.1154	2.1446	4.8301	4.5380
C3	1.7691	2.7379		4.0348	1.3469	2.7040	1.0964	4.8301	4.5380	2.1154	2.1446
C4	2.7576	1.3469	4.0348		5.3057	2.1323	4.0110	1.0927	1.0939	6.1445	5.7046
C5	2.7576	4.0348	1.3469	5.3057		4.0110	2.1323	6.1445	5.7046	1.0927	1.0939
H6	2.4413	1.0964	2.7040	2.1323	4.0110		2.2891	2.4595	3.1193	4.6077	4.7180
H7	2.4413	2.7040	1.0964	4.0110	2.1323	2.2891		4.6077	4.7180	2.4595	3.1193
H8	3.7574	2.1154	4.8301	1.0927	6.1445	2.4595	4.6077		1.8692	6.8963	6.6396
H9	2.9752	2.1446	4.5380	1.0939	5.7046	3.1193	4.7180	1.8692		6.6396	5.9251
H10	3.7574	4.8301	2.1154	6.1445	1.0927	4.6077	2.4595	6.8963	6.6396		1.8692
H11	2.9752	4.5380	2.1446	5.7046	1.0939	4.7180	3.1193	6.6396	5.9251	1.8692

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	123.935	S1	C2	H6	114.816
S1	C3	C5	123.935	S1	C3	H7	114.816
C2	S1	C3	101.395	C2	C4	H8	119.881
C2	C4	H9	122.625	C3	C5	H10	119.881
C3	C5	H11	122.625	C4	C2	H6	121.210
C5	C3	H7	121.210	H8	C4	H9	117.491
H10	C5	H11	117.491

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.093
2	C	-0.102
3	C	-0.102
4	C	-0.344
5	C	-0.344
6	H	0.171
7	H	0.171
8	H	0.163
9	H	0.159
10	H	0.163
11	H	0.159

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	-1.060	1.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.955	0.719	0.000
y	0.719	-34.250	0.000
z	0.000	0.000	-35.924

Traceless
	x	y	z
x	-7.868	0.719	0.000
y	0.719	5.190	0.000
z	0.000	0.000	2.678

Polar
3z²-r²	5.356
x²-y²	-8.705
xy	0.719
xz	0.000
yz	0.000

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

	x	y	z
x	6.838	1.250	0.000
y	1.250	18.752	0.000
z	0.000	0.000	8.511

<r²> (average value of r²) Å²

<r²>	191.648
(<r²>)^1/2	13.844

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-553.784989
Energy at 298.15K	-553.790305
HF Energy	-553.784989
Nuclear repulsion energy	200.303747

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3154	5.38
2	A	3188	3152	4.48
3	A	3119	3084	2.74
4	A	3104	3068	4.22
5	A	3099	3064	1.10
6	A	3092	3056	2.48
7	A	1606	1587	61.29
8	A	1595	1577	44.05
9	A	1376	1361	5.65
10	A	1373	1357	8.32
11	A	1262	1248	0.98
12	A	1247	1233	6.98
13	A	1024	1013	15.66
14	A	997	986	9.04
15	A	954	943	29.86
16	A	939	928	40.26
17	A	872	862	40.63
18	A	837	828	47.75
19	A	722	714	16.10
20	A	678	671	5.07
21	A	604	597	14.96
22	A	584	577	20.04
23	A	456	451	0.70
24	A	355	351	0.72
25	A	215	212	0.74
26	A	153	151	4.22
27	A	92	91	1.06

Unscaled Zero Point Vibrational Energy (zpe) 18367.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 18157.8 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 PBEPBE/6-31+G**

A	B	C
0.26705	0.08935	0.06912

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.964	0.007
C2	1.086	0.418	0.322
C3	-1.579	-0.224	-0.010
C4	2.325	0.533	-0.192
C5	-1.897	1.080	-0.134
H6	0.690	1.143	1.045
H7	-2.358	-0.986	0.102
H8	2.980	1.348	0.130
H9	2.722	-0.177	-0.924
H10	-1.147	1.862	-0.280
H11	-2.945	1.387	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7687	1.7684	2.7493	2.8106	2.4399	2.3882	3.7516	2.9570	3.0736	3.7918
C2	1.7687		2.7609	1.3467	3.0889	1.0973	3.7262	2.1189	2.1407	2.7262	4.1671
C3	1.7684	2.7609		3.9808	1.3481	2.8515	1.0960	4.8245	4.3968	2.1476	2.1150
C4	2.7493	1.3467	3.9808		4.2577	2.1389	4.9328	1.0937	1.0939	3.7189	5.3401
C5	2.8106	3.0889	1.3481	4.2577		2.8439	2.1302	4.8917	4.8515	1.0933	1.0932
H6	2.4399	1.0973	2.8515	2.1389	2.8439		3.8365	2.4746	3.1216	2.3769	3.8191
H7	2.3882	3.7262	1.0960	4.9328	2.1302	3.8365		5.8268	5.2457	3.1187	2.4533
H8	3.7516	2.1189	4.8245	1.0937	4.8917	2.4746	5.8268		1.8711	4.1797	5.9303
H9	2.9570	2.1407	4.3968	1.0939	4.8515	3.1216	5.2457	1.8711		4.4207	5.9369
H10	3.0736	2.7262	2.1476	3.7189	1.0933	2.3769	3.1187	4.1797	4.4207		1.8686
H11	3.7918	4.1671	2.1150	5.3401	1.0932	3.8191	2.4533	5.9303	5.9369	1.8686

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	123.316	S1	C2	H6	114.674
S1	C3	C5	128.294	S1	C3	H7	110.774
C2	S1	C3	102.619	C2	C4	H8	120.155
C2	C4	H9	122.252	C3	C5	H10	122.858
C3	C5	H11	119.701	C4	C2	H6	121.800
C5	C3	H7	120.932	H8	C4	H9	117.586
H10	C5	H11	117.438

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.018
2	C	-0.150
3	C	-0.148
4	C	-0.345
5	C	-0.351
6	H	0.185
7	H	0.182
8	H	0.163
9	H	0.164
10	H	0.158
11	H	0.161

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

	x	y	z	Total
	-0.071	0.840	0.172	0.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.705	1.621	-0.826
y	1.621	-37.678	1.205
z	-0.826	1.205	-41.638

Traceless
	x	y	z
x	5.953	1.621	-0.826
y	1.621	-0.006	1.205
z	-0.826	1.205	-5.947

Polar
3z²-r²	-11.894
x²-y²	3.973
xy	1.621
xz	-0.826
yz	1.205

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

	x	y	z
x	15.315	-0.346	-0.540
y	-0.346	10.549	-0.011
z	-0.540	-0.011	7.256

<r²> (average value of r²) Å²

<r²>	169.360
(<r²>)^1/2	13.014

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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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