CCCBDB calculation results Page

using model chemistry: HF/CEP-121G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

C2V

¹A

yes

¹A

Conformer 1 (C2V)

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Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-35.227189
Energy at 298.15K	-35.232692
Nuclear repulsion energy	76.995204

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3093	19.60
2	A	3341	3049	7.56
3	A	3280	2993	0.03
4	A	1769	1614	6.52
5	A	1535	1400	10.46
6	A	1405	1282	2.54
7	A	1144	1044	1.20
8	A	1101	1005	33.69
9	A	1094	999	27.29
10	A	766	699	11.14
11	A	672	613	18.48
12	A	383	349	0.42
13	A	211	192	0.07
14	A	75	69	0.40
15	A	3390	3093	18.01
16	A	3338	3046	18.17
17	A	3280	2993	9.11
18	A	1756	1602	69.27
19	A	1527	1393	7.50
20	A	1394	1272	38.23
21	A	1131	1032	4.95
22	A	1102	1005	67.86
23	A	1085	990	71.65
24	A	737	672	10.05
25	A	663	605	24.98
26	A	427	389	0.67
27	A	63	58	2.79

Unscaled Zero Point Vibrational Energy (zpe) 20027.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 18274.7 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 HF/CEP-121G

A	B	C
0.46303	0.06642	0.06109

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.907
C2	0.000	1.404	-0.266
C3	0.000	-1.404	-0.266
C4	-0.793	2.467	-0.119
C5	0.793	-2.467	-0.119
H6	0.727	1.331	-1.056
H7	-0.727	-1.331	-1.056
H8	-0.717	3.302	-0.795
H9	-1.521	2.535	0.671
H10	0.717	-3.302	-0.795
H11	1.521	-2.535	0.671

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8300	1.8300	2.7877	2.7877	2.4808	2.4808	3.7838	2.9654	3.7838	2.9654
C2	1.8300		2.8081	1.3347	3.9546	1.0756	2.9384	2.0968	2.1139	4.7898	4.3249
C3	1.8300	2.8081		3.9546	1.3347	2.9384	1.0756	4.7898	4.3249	2.0968	2.1139
C4	2.7877	1.3347	3.9546		5.1834	2.1161	3.9130	1.0768	1.0760	6.0021	5.5677
C5	2.7877	3.9546	1.3347	5.1834		3.9130	2.1161	6.0021	5.5677	1.0768	1.0760
H6	2.4808	1.0756	2.9384	2.1161	3.9130		3.0340	2.4571	3.0790	4.6408	4.3078
H7	2.4808	2.9384	1.0756	3.9130	2.1161	3.0340		4.6408	4.3078	2.4571	3.0790
H8	3.7838	2.0968	4.7898	1.0768	6.0021	2.4571	4.6408		1.8393	6.7582	6.4208
H9	2.9654	2.1139	4.3249	1.0760	5.5677	3.0790	4.3078	1.8393		6.4208	5.9119
H10	3.7838	4.7898	2.0968	6.0021	1.0768	4.6408	2.4571	6.7582	6.4208		1.8393
H11	2.9654	4.3249	2.1139	5.5677	1.0760	4.3078	3.0790	6.4208	5.9119	1.8393

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	122.727	S1	C2	H6	114.759
S1	C3	C5	122.727	S1	C3	H7	114.759
C2	S1	C3	100.216	C2	C4	H8	120.437
C2	C4	H9	122.179	C3	C5	H10	120.437
C3	C5	H11	122.179	C4	C2	H6	122.435
C5	C3	H7	122.435	H8	C4	H9	117.383
H10	C5	H11	117.383

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.230
2	C	-0.352
3	C	-0.352
4	C	-0.267
5	C	-0.267
6	H	0.188
7	H	0.188
8	H	0.152
9	H	0.164
10	H	0.152
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
	0.000	0.000	-1.756	1.756
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	7.359	-3.775	0.000
y	-3.775	14.633	0.000
z	0.000	0.000	6.966

<r²> (average value of r²) Å²

<r²>	147.313
(<r²>)^1/2	12.137

Conformer 2 (C1)

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	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: HF/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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