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/6-31+G**

	hartrees
Energy at 0K	-553.863329
Energy at 298.15K
HF Energy	-553.863329
Nuclear repulsion energy	198.660145

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3134	6.69
2	A	3202	3057	3.75
3	A	3186	3042	5.01
4	A	1687	1611	6.88
5	A	1427	1362	10.51
6	A	1321	1261	0.31
7	A	1068	1019	0.83
8	A	975	931	0.17
9	A	899	858	1.20
10	A	736	703	0.21
11	A	620	592	0.34
12	A	412	393	1.15
13	A	179	171	0.15
14	A	34i	32i	0.00
15	B	3283	3134	0.52
16	B	3201	3057	1.73
17	B	3186	3042	0.09
18	B	1663	1587	186.31
19	B	1420	1356	9.01
20	B	1285	1227	11.19
21	B	1034	987	32.33
22	B	982	938	58.70
23	B	900	859	101.76
24	B	751	717	45.00
25	B	559	534	31.48
26	B	391	374	3.68
27	B	9i	8i	0.34

Unscaled Zero Point Vibrational Energy (zpe) 18801.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17951.8 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 HSEh1PBE/6-31+G**

A	B	C
0.63446	0.06622	0.06004

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.627
C2	0.000	1.359	-0.485
C3	0.000	-1.359	-0.485
C4	-0.137	2.633	-0.108
C5	0.137	-2.633	-0.108
H6	0.127	1.096	-1.534
H7	-0.127	-1.096	-1.534
H8	-0.127	3.421	-0.853
H9	-0.260	2.925	0.930
H10	0.127	-3.421	-0.853
H11	0.260	-2.925	0.930

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7568	1.7568	2.7369	2.7369	2.4264	2.4264	3.7300	2.9518	3.7300	2.9518
C2	1.7568		2.7187	1.3348	4.0120	1.0881	2.6729	2.0983	2.1264	4.7965	4.5193
C3	1.7568	2.7187		4.0120	1.3348	2.6729	1.0881	4.7965	4.5193	2.0983	2.1264
C4	2.7369	1.3348	4.0120		5.2721	2.1120	3.9918	1.0846	1.0859	6.1051	5.6673
C5	2.7369	4.0120	1.3348	5.2721		3.9918	2.1120	6.1051	5.6673	1.0846	1.0859
H6	2.4264	1.0881	2.6729	2.1120	3.9918		2.2071	2.4360	3.0923	4.5685	4.7175
H7	2.4264	2.6729	1.0881	3.9918	2.1120	2.2071		4.5685	4.7175	2.4360	3.0923
H8	3.7300	2.0983	4.7965	1.0846	6.1051	2.4360	4.5685		1.8555	6.8474	6.6031
H9	2.9518	2.1264	4.5193	1.0859	5.6673	3.0923	4.7175	1.8555		6.6031	5.8724
H10	3.7300	4.7965	2.0983	6.1051	1.0846	4.5685	2.4360	6.8474	6.6031		1.8555
H11	2.9518	4.5193	2.1264	5.6673	1.0859	4.7175	3.0923	6.6031	5.8724	1.8555

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	123.999	S1	C2	H6	115.028
S1	C3	C5	123.999	S1	C3	H7	115.028
C2	S1	C3	101.390	C2	C4	H8	119.934
C2	C4	H9	122.569	C3	C5	H10	119.934
C3	C5	H11	122.569	C4	C2	H6	120.972
C5	C3	H7	120.972	H8	C4	H9	117.496
H10	C5	H11	117.496

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.111
2	C	-0.149
3	C	-0.149
4	C	-0.295
5	C	-0.295
6	H	0.172
7	H	0.172
8	H	0.166
9	H	0.162
10	H	0.166
11	H	0.162

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	-1.153	1.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.076	-0.535	0.000
y	-0.535	-33.725	0.000
z	0.000	0.000	-35.415

Traceless
	x	y	z
x	-8.506	-0.535	0.000
y	-0.535	5.520	0.000
z	0.000	0.000	2.986

Polar
3z²-r²	5.972
x²-y²	-9.351
xy	-0.535
xz	0.000
yz	0.000

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

	x	y	z
x	6.398	-0.684	0.000
y	-0.684	17.732	0.000
z	0.000	0.000	8.120

<r²> (average value of r²) Å²

<r²>	189.199
(<r²>)^1/2	13.755

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-553.864702
Energy at 298.15K	-553.870188
HF Energy	-553.864702
Nuclear repulsion energy	201.985682

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3130	5.11
2	A	3277	3129	3.56
3	A	3209	3064	2.94
4	A	3193	3049	4.12
5	A	3184	3040	0.95
6	A	3178	3035	1.61
7	A	1676	1601	52.47
8	A	1666	1591	42.89
9	A	1424	1359	5.36
10	A	1420	1356	6.90
11	A	1307	1248	1.43
12	A	1293	1234	7.54
13	A	1062	1014	12.80
14	A	1034	987	12.61
15	A	1000	954	27.43
16	A	986	942	37.59
17	A	936	894	43.59
18	A	899	858	53.43
19	A	757	722	14.39
20	A	709	677	4.88
21	A	632	604	17.76
22	A	610	583	18.87
23	A	468	447	0.67
24	A	368	351	0.72
25	A	223	213	0.93
26	A	153	146	4.27
27	A	90	86	1.36

Unscaled Zero Point Vibrational Energy (zpe) 19015.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18156.1 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 HSEh1PBE/6-31+G**

A	B	C
0.26592	0.09185	0.07075

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.023	-0.966	0.008
C2	1.078	0.400	0.340
C3	-1.565	-0.213	-0.019
C4	2.289	0.537	-0.205
C5	-1.857	1.086	-0.131
H6	0.709	1.092	1.095
H7	-2.354	-0.956	0.074
H8	2.947	1.338	0.119
H9	2.658	-0.142	-0.967
H10	-1.096	1.850	-0.256
H11	-2.893	1.409	-0.108

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7578	1.7568	2.7275	2.7860	2.4268	2.3774	3.7243	2.9283	3.0413	3.7621
C2	1.7578		2.7363	1.3346	3.0506	1.0890	3.6996	2.1027	2.1211	2.6802	4.1213
C3	1.7568	2.7363		3.9301	1.3361	2.8486	1.0877	4.7727	4.3285	2.1286	2.0985
C4	2.7275	1.3346	3.9301		4.1828	2.1199	4.8847	1.0858	1.0859	3.6312	5.2554
C5	2.7860	3.0506	1.3361	4.1828		2.8441	2.1110	4.8174	4.7536	1.0854	1.0852
H6	2.4268	1.0890	2.8486	2.1199	2.8441		3.8236	2.4542	3.0947	2.3789	3.8108
H7	2.3774	3.6996	1.0877	4.8847	2.1110	3.8236		5.7760	5.1832	3.0921	2.4322
H8	3.7243	2.1027	4.7727	1.0858	4.8174	2.4542	5.7760		1.8581	4.0930	5.8448
H9	2.9283	2.1211	4.3285	1.0859	4.7536	3.0947	5.1832	1.8581		4.3096	5.8275
H10	3.0413	2.6802	2.1286	3.6312	1.0854	2.3789	3.0921	4.0930	4.3096		1.8556
H11	3.7621	4.1213	2.0985	5.2554	1.0852	3.8108	2.4322	5.8448	5.8275	1.8556

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	123.187	S1	C2	H6	114.925
S1	C3	C5	127.998	S1	C3	H7	111.209
C2	S1	C3	102.258	C2	C4	H8	120.279
C2	C4	H9	122.065	C3	C5	H10	122.713
C3	C5	H11	119.791	C4	C2	H6	121.680
C5	C3	H7	120.793	H8	C4	H9	117.651
H10	C5	H11	117.494

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.038
2	C	-0.184
3	C	-0.172
4	C	-0.316
5	C	-0.327
6	H	0.190
7	H	0.188
8	H	0.166
9	H	0.169
10	H	0.161
11	H	0.164

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

	x	y	z	Total
	-0.053	0.964	0.161	0.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.162	1.728	-0.806
y	1.728	-37.594	1.269
z	-0.806	1.269	-41.271

Traceless
	x	y	z
x	6.271	1.728	-0.806
y	1.728	-0.377	1.269
z	-0.806	1.269	-5.894

Polar
3z²-r²	-11.787
x²-y²	4.432
xy	1.728
xz	-0.806
yz	1.269

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

	x	y	z
x	14.182	-0.310	-0.591
y	-0.310	10.160	-0.029
z	-0.591	-0.029	7.039

<r²> (average value of r²) Å²

<r²>	166.047
(<r²>)^1/2	12.886

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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