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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-554.277895
Energy at 298.15K	-554.282885
HF Energy	-554.277895
Nuclear repulsion energy	198.755909

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3127	10.84
2	A	3157	3057	5.06
3	A	3141	3042	5.16
4	A	1656	1603	3.68
5	A	1432	1387	9.28
6	A	1315	1273	0.36
7	A	1060	1026	0.23
8	A	980	949	0.00
9	A	894	865	0.00
10	A	717	695	0.59
11	A	617	598	0.00
12	A	402	389	0.55
13	A	170	165	0.18
14	A	40	39	0.00
15	B	3229	3127	0.58
16	B	3158	3058	1.60
17	B	3142	3042	0.67
18	B	1633	1581	157.41
19	B	1424	1378	16.32
20	B	1282	1241	13.80
21	B	1028	995	24.93
22	B	988	956	47.44
23	B	894	866	73.10
24	B	731	708	44.22
25	B	554	537	22.52
26	B	380	368	4.73
27	B	22	22	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18637.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 18046.2 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 TPSSh/cc-pVTZ

A	B	C
0.63869	0.06619	0.05998

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.627
C2	0.012	1.361	-0.491
C3	-0.012	-1.361	-0.491
C4	0.000	2.636	-0.104
C5	0.000	-2.636	-0.104
H6	0.033	1.085	-1.540
H7	-0.033	-1.085	-1.540
H8	-0.036	3.427	-0.842
H9	-0.006	2.934	0.938
H10	0.036	-3.427	-0.842
H11	0.006	-2.934	0.938

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7615	1.7615	2.7357	2.7357	2.4234	2.4234	3.7290	2.9501	3.7290	2.9501
C2	1.7615		2.7231	1.3323	4.0165	1.0849	2.6625	2.0961	2.1245	4.8019	4.5266
C3	1.7615	2.7231		4.0165	1.3323	2.6625	1.0849	4.8019	4.5266	2.0961	2.1245
C4	2.7357	1.3323	4.0165		5.2726	2.1139	3.9891	1.0824	1.0835	6.1086	5.6666
C5	2.7357	4.0165	1.3323	5.2726		3.9891	2.1139	6.1086	5.6666	1.0824	1.0835
H6	2.4234	1.0849	2.6625	2.1139	3.9891		2.1715	2.4450	3.0915	4.5664	4.7214
H7	2.4234	2.6625	1.0849	3.9891	2.1139	2.1715		4.5664	4.7214	2.4450	3.0915
H8	3.7290	2.0961	4.8019	1.0824	6.1086	2.4450	4.5664		1.8472	6.8553	6.6055
H9	2.9501	2.1245	4.5266	1.0835	5.6666	3.0915	4.7214	1.8472		6.6055	5.8673
H10	3.7290	4.8019	2.0961	6.1086	1.0824	4.5664	2.4450	6.8553	6.6055		1.8472
H11	2.9501	4.5266	2.1245	5.6666	1.0835	4.7214	3.0915	6.6055	5.8673	1.8472

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	123.730	S1	C2	H6	114.631
S1	C3	C5	123.730	S1	C3	H7	114.631
C2	S1	C3	101.237	C2	C4	H8	120.117
C2	C4	H9	122.811	C3	C5	H10	120.117
C3	C5	H11	122.811	C4	C2	H6	121.639
C5	C3	H7	121.639	H8	C4	H9	117.044
H10	C5	H11	117.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.061
2	C	-0.102
3	C	-0.102
4	C	-0.231
5	C	-0.231
6	H	0.100
7	H	0.100
8	H	0.107
9	H	0.095
10	H	0.107
11	H	0.095

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	-1.093	1.093
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	5.382	0.004	0.000
y	0.004	17.981	0.000
z	0.000	0.000	8.446

<r²> (average value of r²) Å²

<r²>	188.984
(<r²>)^1/2	13.747

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-554.278355
Energy at 298.15K	-554.283808
HF Energy	-554.278355
Nuclear repulsion energy	201.967854

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3127	8.12
2	A	3226	3124	5.53
3	A	3165	3065	3.24
4	A	3153	3053	5.28
5	A	3142	3043	1.91
6	A	3136	3037	2.61
7	A	1647	1594	51.89
8	A	1636	1584	33.11
9	A	1429	1384	6.38
10	A	1425	1380	7.78
11	A	1307	1266	1.56
12	A	1289	1249	8.19
13	A	1059	1025	10.44
14	A	1028	996	10.86
15	A	1003	971	23.37
16	A	990	958	31.61
17	A	930	900	32.63
18	A	894	866	40.51
19	A	737	714	17.30
20	A	691	669	5.00
21	A	623	603	12.60
22	A	605	586	14.38
23	A	461	446	0.61
24	A	356	345	0.51
25	A	212	205	0.83
26	A	154	149	4.04
27	A	90	87	0.84

Unscaled Zero Point Vibrational Energy (zpe) 18808.3 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 18212.0 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 TPSSh/cc-pVTZ

A	B	C
0.27241	0.09074	0.07016

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.956	0.012
C2	1.078	0.423	0.310
C3	-1.570	-0.223	-0.015
C4	2.308	0.525	-0.189
C5	-1.883	1.067	-0.129
H6	0.680	1.155	1.006
H7	-2.342	-0.978	0.081
H8	2.957	1.338	0.113
H9	2.706	-0.197	-0.892
H10	-1.138	1.842	-0.256
H11	-2.920	1.375	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7590	1.7584	2.7258	2.7866	2.4223	2.3713	3.7212	2.9260	3.0431	3.7608
C2	1.7590		2.7450	1.3312	3.0619	1.0853	3.7032	2.0986	2.1164	2.6914	4.1312
C3	1.7584	2.7450		3.9530	1.3324	2.8281	1.0846	4.7897	4.3648	2.1233	2.0944
C4	2.7258	1.3312	3.9530		4.2261	2.1159	4.8942	1.0832	1.0830	3.6895	5.2978
C5	2.7866	3.0619	1.3324	4.2261		2.8038	2.1071	4.8532	4.8204	1.0823	1.0828
H6	2.4223	1.0853	2.8281	2.1159	2.8038		3.8123	2.4529	3.0879	2.3167	3.7735
H7	2.3713	3.7032	1.0846	4.8942	2.1071	3.8123		5.7828	5.1998	3.0853	2.4309
H8	3.7212	2.0986	4.7897	1.0832	4.8532	2.4529	5.7828		1.8517	4.1420	5.8814
H9	2.9260	2.1164	4.3648	1.0830	4.8204	3.0879	5.1998	1.8517		4.3974	5.8950
H10	3.0431	2.6914	2.1233	3.6895	1.0823	2.3167	3.0853	4.1420	4.3974		1.8491
H11	3.7608	4.1312	2.0944	5.2978	1.0828	3.7735	2.4309	5.8814	5.8950	1.8491

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	123.191	S1	C2	H6	114.706
S1	C3	C5	128.202	S1	C3	H7	110.802
C2	S1	C3	102.594	C2	C4	H8	120.379
C2	C4	H9	122.145	C3	C5	H10	122.786
C3	C5	H11	119.908	C4	C2	H6	121.910
C5	C3	H7	120.995	H8	C4	H9	117.469
H10	C5	H11	117.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.025
2	C	-0.110
3	C	-0.099
4	C	-0.216
5	C	-0.241
6	H	0.116
7	H	0.109
8	H	0.107
9	H	0.104
10	H	0.100
11	H	0.107

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

	x	y	z	Total
	-0.080	0.879	0.174	0.900
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	14.520	-0.202	-0.541
y	-0.202	10.052	0.181
z	-0.541	0.181	6.064

<r²> (average value of r²) Å²

<r²>	166.614
(<r²>)^1/2	12.908

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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