CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-553.913319
Energy at 298.15K	-553.918816
HF Energy	-553.913319
Nuclear repulsion energy	202.495633

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3125	6.17
2	A	3254	3125	3.76
3	A	3190	3064	3.48
4	A	3174	3048	5.16
5	A	3161	3036	0.97
6	A	3158	3033	1.86
7	A	1672	1605	43.83
8	A	1661	1595	36.40
9	A	1416	1360	4.30
10	A	1413	1357	7.07
11	A	1304	1252	1.86
12	A	1291	1240	8.54
13	A	1059	1017	9.96
14	A	1031	990	16.85
15	A	1002	962	25.59
16	A	988	949	35.69
17	A	939	901	38.90
18	A	900	864	47.49
19	A	749	719	13.40
20	A	703	675	5.18
21	A	634	609	18.22
22	A	610	586	16.41
23	A	465	447	0.62
24	A	369	354	0.50
25	A	222	214	1.08
26	A	153	147	4.86
27	A	89	86	1.45

Unscaled Zero Point Vibrational Energy (zpe) 18930.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18180.5 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/6-311G**

A	B	C
0.26144	0.09340	0.07161

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.974	0.002
C2	1.078	0.380	0.361
C3	-1.562	-0.199	-0.019
C4	2.265	0.546	-0.213
C5	-1.825	1.100	-0.132
H6	0.725	1.034	1.155
H7	-2.360	-0.929	0.079
H8	2.931	1.333	0.123
H9	2.610	-0.098	-1.014
H10	-1.045	1.841	-0.261
H11	-2.850	1.449	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7583	1.7579	2.7232	2.7760	2.4218	2.3775	3.7199	2.9212	3.0202	3.7548
C2	1.7583		2.7295	1.3288	3.0308	1.0873	3.6898	2.0973	2.1140	2.6510	4.0975
C3	1.7579	2.7295		3.9036	1.3301	2.8518	1.0860	4.7493	4.2905	2.1192	2.0940
C4	2.7232	1.3288	3.9036		4.1277	2.1168	4.8633	1.0846	1.0845	3.5544	5.1955
C5	2.7760	3.0308	1.3301	4.1277		2.8571	2.1089	4.7682	4.6779	1.0842	1.0839
H6	2.4218	1.0873	2.8518	2.1168	2.8571		3.8120	2.4537	3.0890	2.4066	3.8132
H7	2.3775	3.6898	1.0860	4.8633	2.1089	3.8120		5.7546	5.1567	3.0859	2.4354
H8	3.7199	2.0973	4.7493	1.0846	4.7682	2.4537	5.7546		1.8559	4.0263	5.7868
H9	2.9212	2.1140	4.2905	1.0845	4.6779	3.0890	5.1567	1.8559		4.2055	5.7483
H10	3.0202	2.6510	2.1192	3.5544	1.0842	2.4066	3.0859	4.0263	4.2055		1.8546
H11	3.7548	4.0975	2.0940	5.1955	1.0839	3.8132	2.4354	5.7868	5.7483	1.8546

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	123.192	S1	C2	H6	114.592
S1	C3	C5	127.504	S1	C3	H7	111.234
C2	S1	C3	101.841	C2	C4	H8	120.350
C2	C4	H9	121.990	C3	C5	H10	122.421
C3	C5	H11	119.978	C4	C2	H6	122.029
C5	C3	H7	121.261	H8	C4	H9	117.654
H10	C5	H11	117.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.212
2	C	-0.332
3	C	-0.306
4	C	-0.205
5	C	-0.236
6	H	0.167
7	H	0.159
8	H	0.134
9	H	0.140
10	H	0.135
11	H	0.132

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

	x	y	z	Total
	-0.045	1.016	0.190	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.894	1.691	-0.805
y	1.691	-37.516	1.169
z	-0.805	1.169	-40.688

Traceless
	x	y	z
x	6.208	1.691	-0.805
y	1.691	-0.725	1.169
z	-0.805	1.169	-5.483

Polar
3z²-r²	-10.967
x²-y²	4.622
xy	1.691
xz	-0.805
yz	1.169

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

	x	y	z
x	13.291	-0.090	-0.714
y	-0.090	9.608	0.203
z	-0.714	0.203	5.390

<r²> (average value of r²) Å²

<r²>	164.387
(<r²>)^1/2	12.821

	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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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