CCCBDB calculation results Page

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

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-553.856874
Energy at 298.15K	-553.862362
HF Energy	-553.856874
Nuclear repulsion energy	202.144113

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3131	6.39
2	A	3280	3130	3.54
3	A	3212	3065	3.91
4	A	3197	3051	4.59
5	A	3186	3040	1.04
6	A	3182	3036	1.43
7	A	1692	1615	38.94
8	A	1682	1605	28.67
9	A	1428	1363	3.47
10	A	1425	1360	6.44
11	A	1309	1249	2.08
12	A	1295	1236	8.64
13	A	1065	1016	10.57
14	A	1035	988	13.90
15	A	1009	963	24.77
16	A	992	947	34.42
17	A	934	891	34.48
18	A	898	857	41.85
19	A	758	723	12.08
20	A	710	678	4.33
21	A	634	605	13.97
22	A	613	585	12.67
23	A	468	446	0.63
24	A	368	351	0.60
25	A	224	213	1.18
26	A	152	145	4.76
27	A	91	87	1.34

Unscaled Zero Point Vibrational Energy (zpe) 19059.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 18188.7 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 HSEh1PBE/6-31G**

A	B	C
0.26539	0.09222	0.07096

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-0.967	0.004
C2	1.077	0.398	0.342
C3	-1.566	-0.210	-0.015
C4	2.284	0.538	-0.202
C5	-1.848	1.088	-0.134
H6	0.705	1.084	1.101
H7	-2.358	-0.947	0.095
H8	2.944	1.336	0.124
H9	2.654	-0.138	-0.967
H10	-1.080	1.841	-0.275
H11	-2.879	1.424	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7586	1.7584	2.7261	2.7811	2.4246	2.3801	3.7236	2.9261	3.0298	3.7599
C2	1.7586		2.7349	1.3320	3.0423	1.0886	3.6964	2.1013	2.1184	2.6679	4.1101
C3	1.7584	2.7349		3.9266	1.3332	2.8416	1.0873	4.7696	4.3263	2.1240	2.0976
C4	2.7261	1.3320	3.9266		4.1693	2.1192	4.8826	1.0855	1.0855	3.6091	5.2397
C5	2.7811	3.0423	1.3332	4.1693		2.8358	2.1101	4.8054	4.7394	1.0852	1.0849
H6	2.4246	1.0886	2.8416	2.1192	2.8358		3.8100	2.4564	3.0932	2.3782	3.7945
H7	2.3801	3.6964	1.0873	4.8826	2.1101	3.8100		5.7724	5.1858	3.0895	2.4354
H8	3.7236	2.1013	4.7696	1.0855	4.8054	2.4564	5.7724		1.8563	4.0756	5.8279
H9	2.9261	2.1184	4.3263	1.0855	4.7394	3.0932	5.1858	1.8563		4.2825	5.8140
H10	3.0298	2.6679	2.1240	3.6091	1.0852	2.3782	3.0895	4.0756	4.2825		1.8549
H11	3.7599	4.1101	2.0976	5.2397	1.0849	3.7945	2.4354	5.8279	5.8140	1.8549

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	123.194	S1	C2	H6	114.719
S1	C3	C5	127.674	S1	C3	H7	111.327
C2	S1	C3	102.087	C2	C4	H8	120.399
C2	C4	H9	122.061	C3	C5	H10	122.549
C3	C5	H11	119.981	C4	C2	H6	121.886
C5	C3	H7	120.997	H8	C4	H9	117.534
H10	C5	H11	117.468

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.216
2	C	-0.270
3	C	-0.274
4	C	-0.271
5	C	-0.285
6	H	0.162
7	H	0.161
8	H	0.141
9	H	0.146
10	H	0.136
11	H	0.138

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	0.211	1.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.230	1.578	-0.774
y	1.578	-36.806	1.151
z	-0.774	1.151	-40.030

Traceless
	x	y	z
x	6.188	1.578	-0.774
y	1.578	-0.676	1.151
z	-0.774	1.151	-5.512

Polar
3z²-r²	-11.024
x²-y²	4.576
xy	1.578
xz	-0.774
yz	1.151

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

	x	y	z
x	12.813	-0.006	-0.770
y	-0.006	8.926	0.239
z	-0.770	0.239	4.839

<r²> (average value of r²) Å²

<r²>	165.027
(<r²>)^1/2	12.846

	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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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