CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/6-31G**

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-554.191893
Energy at 298.15K	-554.197324
HF Energy	-554.191893
Nuclear repulsion energy	201.320268

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3124	10.56
2	A	3257	3123	7.55
3	A	3194	3062	6.01
4	A	3179	3047	6.76
5	A	3168	3037	2.60
6	A	3163	3032	3.38
7	A	1669	1600	38.59
8	A	1658	1590	26.27
9	A	1437	1378	4.03
10	A	1434	1375	9.10
11	A	1312	1258	2.38
12	A	1299	1245	10.00
13	A	1064	1020	10.15
14	A	1034	992	12.31
15	A	1006	964	24.88
16	A	990	949	38.40
17	A	922	884	30.63
18	A	887	850	36.90
19	A	739	709	13.52
20	A	693	664	4.73
21	A	625	599	13.21
22	A	606	581	11.96
23	A	461	442	0.54
24	A	361	346	0.62
25	A	217	208	1.13
26	A	151	145	4.65
27	A	91	88	1.24

Unscaled Zero Point Vibrational Energy (zpe) 18936.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 18154.8 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 TPSSh/6-31G**

A	B	C
0.26405	0.09123	0.07024

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-0.971	0.003
C2	1.082	0.402	0.340
C3	-1.575	-0.211	-0.011
C4	2.298	0.539	-0.199
C5	-1.860	1.090	-0.136
H6	0.704	1.091	1.093
H7	-2.362	-0.951	0.107
H8	2.956	1.339	0.127
H9	2.675	-0.141	-0.957
H10	-1.095	1.845	-0.284
H11	-2.891	1.425	-0.095

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7675	1.7675	2.7389	2.7936	2.4305	2.3860	3.7361	2.9407	3.0428	3.7725
C2	1.7675		2.7493	1.3370	3.0586	1.0881	3.7081	2.1055	2.1242	2.6859	4.1258
C3	1.7675	2.7493		3.9490	1.3381	2.8479	1.0869	4.7903	4.3537	2.1295	2.1021
C4	2.7389	1.3370	3.9490		4.1944	2.1244	4.9020	1.0855	1.0852	3.6368	5.2649
C5	2.7936	3.0586	1.3381	4.1944		2.8434	2.1160	4.8292	4.7696	1.0849	1.0850
H6	2.4305	1.0881	2.8479	2.1244	2.8434		3.8143	2.4624	3.0983	2.3882	3.8014
H7	2.3860	3.7081	1.0869	4.9020	2.1160	3.8143		5.7901	5.2112	3.0948	2.4429
H8	3.7361	2.1055	4.7903	1.0855	4.8292	2.4624	5.7901		1.8548	4.1033	5.8516
H9	2.9407	2.1242	4.3537	1.0852	4.7696	3.0983	5.2112	1.8548		4.3137	5.8454
H10	3.0428	2.6859	2.1295	3.6368	1.0849	2.3882	3.0948	4.1033	4.3137		1.8537
H11	3.7725	4.1258	2.1021	5.2649	1.0850	3.8014	2.4429	5.8516	5.8454	1.8537

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	123.234	S1	C2	H6	114.570
S1	C3	C5	127.653	S1	C3	H7	111.174
C2	S1	C3	102.112	C2	C4	H8	120.361
C2	C4	H9	122.222	C3	C5	H10	122.663
C3	C5	H11	119.975	C4	C2	H6	121.998
C5	C3	H7	121.172	H8	C4	H9	117.409
H10	C5	H11	117.361

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.203
2	C	-0.258
3	C	-0.262
4	C	-0.261
5	C	-0.275
6	H	0.157
7	H	0.156
8	H	0.135
9	H	0.140
10	H	0.131
11	H	0.133

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

	x	y	z	Total
	-0.084	1.048	0.215	1.073
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	13.061	-0.003	-0.767
y	-0.003	9.006	0.245
z	-0.767	0.245	4.836

<r²> (average value of r²) Å²

<r²>	166.367
(<r²>)^1/2	12.898

	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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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