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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-553.845881
Energy at 298.15K
Nuclear repulsion energy	198.656218

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3126	9.11
2	A	3208	3051	3.93
3	A	3195	3038	7.01
4	A	1707	1624	4.41
5	A	1444	1373	8.81
6	A	1334	1268	0.19
7	A	1076	1023	0.97
8	A	982	934	0.05
9	A	893	850	0.34
10	A	737	701	0.16
11	A	620	590	0.13
12	A	411	391	1.05
13	A	179	170	0.12
14	A	52i	50i	0.00
15	A	3287	3126	0.77
16	A	3208	3051	2.15
17	A	3195	3039	0.03
18	A	1685	1602	140.16
19	A	1438	1367	6.93
20	A	1297	1233	13.62
21	A	1042	991	29.04
22	A	993	944	52.04
23	A	895	851	83.99
24	A	754	717	38.50
25	A	555	528	21.84
26	A	391	372	3.59
27	A	33i	32i	0.20

Unscaled Zero Point Vibrational Energy (zpe) 18862.8 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 17938.5 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 HSEh1PBE/6-31G*

A	B	C
0.63838	0.06616	0.05998

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.624
C2	0.000	1.362	-0.488
C3	0.000	-1.362	-0.488
C4	-0.086	2.635	-0.104
C5	0.086	-2.635	-0.104
H6	0.081	1.096	-1.540
H7	-0.081	-1.096	-1.540
H8	-0.080	3.428	-0.844
H9	-0.163	2.929	0.939
H10	0.080	-3.428	-0.844
H11	0.163	-2.929	0.939

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7582	1.7582	2.7352	2.7352	2.4270	2.4270	3.7306	2.9499	3.7306	2.9499
C2	1.7582		2.7238	1.3323	4.0161	1.0882	2.6744	2.0986	2.1249	4.8042	4.5242
C3	1.7582	2.7238		4.0161	1.3323	2.6744	1.0882	4.8042	4.5242	2.0986	2.1249
C4	2.7352	1.3323	4.0161		5.2727	2.1114	3.9972	1.0850	1.0862	6.1106	5.6659
C5	2.7352	4.0161	1.3323	5.2727		3.9972	2.1114	6.1106	5.6659	1.0850	1.0862
H6	2.4270	1.0882	2.6744	2.1114	3.9972		2.1971	2.4396	3.0921	4.5771	4.7268
H7	2.4270	2.6744	1.0882	3.9972	2.1114	2.1971		4.5771	4.7268	2.4396	3.0921
H8	3.7306	2.0986	4.8042	1.0850	6.1106	2.4396	4.5771		1.8535	6.8587	6.6067
H9	2.9499	2.1249	4.5242	1.0862	5.6659	3.0921	4.7268	1.8535		6.6067	5.8662
H10	3.7306	4.8042	2.0986	6.1106	1.0850	4.5771	2.4396	6.8587	6.6067		1.8535
H11	2.9499	4.5242	2.1249	5.6659	1.0862	4.7268	3.0921	6.6067	5.8662	1.8535

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	123.928	S1	C2	H6	114.955
S1	C3	C5	123.928	S1	C3	H7	114.955
C2	S1	C3	101.533	C2	C4	H8	120.145
C2	C4	H9	122.625	C3	C5	H10	120.145
C3	C5	H11	122.625	C4	C2	H6	121.117
C5	C3	H7	121.117	H8	C4	H9	117.230
H10	C5	H11	117.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.251
2	C	-0.293
3	C	-0.293
4	C	-0.389
5	C	-0.389
6	H	0.193
7	H	0.193
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182

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	-1.237	1.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.847	-0.298	0.000
y	-0.298	-32.561	0.000
z	0.000	0.000	-34.686

Traceless
	x	y	z
x	-8.223	-0.298	0.000
y	-0.298	5.705	0.000
z	0.000	0.000	2.518

Polar
3z²-r²	5.037
x²-y²	-9.286
xy	-0.298
xz	0.000
yz	0.000

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

	x	y	z
x	3.794	-0.479	0.000
y	-0.479	16.225	0.000
z	0.000	0.000	7.477

<r²> (average value of r²) Å²

<r²>	188.665
(<r²>)^1/2	13.736

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-553.847468
Energy at 298.15K	-553.852940
HF Energy	-553.847468
Nuclear repulsion energy	202.108473

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3122	6.56
2	A	3283	3122	5.16
3	A	3217	3059	4.47
4	A	3203	3046	5.11
5	A	3193	3037	1.32
6	A	3189	3033	1.98
7	A	1696	1613	37.78
8	A	1686	1603	27.61
9	A	1439	1369	3.54
10	A	1437	1366	6.68
11	A	1318	1254	2.10
12	A	1305	1241	9.06
13	A	1071	1019	10.93
14	A	1042	991	13.03
15	A	1011	961	25.29
16	A	995	946	36.07
17	A	933	887	35.68
18	A	897	853	43.27
19	A	759	722	11.65
20	A	711	677	4.26
21	A	634	603	14.47
22	A	613	583	13.08
23	A	467	444	0.63
24	A	369	351	0.59
25	A	223	212	1.18
26	A	152	144	4.80
27	A	91	87	1.36

Unscaled Zero Point Vibrational Energy (zpe) 19108.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 18172.0 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 HSEh1PBE/6-31G*

A	B	C
0.26430	0.09237	0.07103

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.020	-0.969	0.003
C2	1.077	0.394	0.348
C3	-1.566	-0.208	-0.014
C4	2.281	0.540	-0.204
C5	-1.844	1.090	-0.134
H6	0.711	1.073	1.116
H7	-2.360	-0.943	0.097
H8	2.944	1.335	0.124
H9	2.646	-0.128	-0.979
H10	-1.075	1.843	-0.278
H11	-2.874	1.431	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7588	1.7589	2.7263	2.7813	2.4260	2.3821	3.7251	2.9274	3.0307	3.7615
C2	1.7588		2.7345	1.3325	3.0415	1.0890	3.6964	2.1032	2.1199	2.6686	4.1095
C3	1.7589	2.7345		3.9235	1.3336	2.8463	1.0877	4.7690	4.3219	2.1256	2.0995
C4	2.7263	1.3325	3.9235		4.1625	2.1196	4.8816	1.0862	1.0861	3.6008	5.2330
C5	2.7813	3.0415	1.3336	4.1625		2.8446	2.1105	4.8018	4.7290	1.0858	1.0856
H6	2.4260	1.0890	2.8463	2.1196	2.8446		3.8122	2.4582	3.0946	2.3928	3.8022
H7	2.3821	3.6964	1.0877	4.8816	2.1105	3.8122		5.7731	5.1852	3.0909	2.4372
H8	3.7251	2.1032	4.7690	1.0862	4.8018	2.4582	5.7731		1.8560	4.0711	5.8238
H9	2.9274	2.1199	4.3219	1.0861	4.7290	3.0946	5.1852	1.8560		4.2688	5.8039
H10	3.0307	2.6686	2.1256	3.6008	1.0858	2.3928	3.0909	4.0711	4.2688		1.8547
H11	3.7615	4.1095	2.0995	5.2330	1.0856	3.8022	2.4372	5.8238	5.8039	1.8547

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	123.163	S1	C2	H6	114.791
S1	C3	C5	127.616	S1	C3	H7	111.420
C2	S1	C3	102.038	C2	C4	H8	120.481
C2	C4	H9	122.123	C3	C5	H10	122.607
C3	C5	H11	120.066	C4	C2	H6	121.845
C5	C3	H7	120.963	H8	C4	H9	117.389
H10	C5	H11	117.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.217
2	C	-0.304
3	C	-0.308
4	C	-0.362
5	C	-0.378
6	H	0.203
7	H	0.202
8	H	0.182
9	H	0.188
10	H	0.180
11	H	0.180

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

	x	y	z	Total
	-0.079	1.060	0.217	1.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.182	1.600	-0.794
y	1.600	-36.812	1.166
z	-0.794	1.166	-40.038

Traceless
	x	y	z
x	6.243	1.600	-0.794
y	1.600	-0.702	1.166
z	-0.794	1.166	-5.541

Polar
3z²-r²	-11.082
x²-y²	4.630
xy	1.600
xz	-0.794
yz	1.166

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

	x	y	z
x	12.689	0.007	-0.777
y	0.007	8.856	0.237
z	-0.777	0.237	4.791

<r²> (average value of r²) Å²

<r²>	164.951
(<r²>)^1/2	12.843

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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