CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-553.817778
Energy at 298.15K	-553.823274
HF Energy	-553.817778
Nuclear repulsion energy	202.115880

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3132	6.35
2	A	3285	3131	4.33
3	A	3219	3068	4.18
4	A	3205	3055	4.82
5	A	3196	3046	1.09
6	A	3190	3041	1.71
7	A	1698	1618	37.64
8	A	1688	1609	27.58
9	A	1440	1372	3.93
10	A	1437	1370	6.20
11	A	1319	1257	2.08
12	A	1306	1244	8.96
13	A	1072	1022	11.12
14	A	1043	994	13.04
15	A	1011	964	25.49
16	A	996	949	36.30
17	A	934	890	36.27
18	A	898	856	43.88
19	A	761	726	11.54
20	A	713	680	4.23
21	A	635	605	14.69
22	A	614	585	13.20
23	A	468	446	0.63
24	A	369	352	0.59
25	A	224	213	1.17
26	A	152	144	4.81
27	A	91	87	1.38

Unscaled Zero Point Vibrational Energy (zpe) 19124.3 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 18227.4 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 PBE1PBE/6-31G**

A	B	C
0.26429	0.09237	0.07104

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.020	-0.969	0.003
C2	1.077	0.393	0.348
C3	-1.565	-0.208	-0.014
C4	2.281	0.540	-0.204
C5	-1.845	1.090	-0.134
H6	0.712	1.071	1.119
H7	-2.360	-0.943	0.097
H8	2.944	1.335	0.124
H9	2.645	-0.126	-0.981
H10	-1.076	1.844	-0.278
H11	-2.875	1.430	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7584	1.7584	2.7261	2.7814	2.4260	2.3816	3.7249	2.9274	3.0317	3.7614
C2	1.7584		2.7341	1.3326	3.0424	1.0891	3.6960	2.1032	2.1202	2.6709	4.1107
C3	1.7584	2.7341		3.9227	1.3337	2.8471	1.0879	4.7682	4.3208	2.1260	2.0994
C4	2.7261	1.3326	3.9227		4.1624	2.1196	4.8810	1.0863	1.0863	3.6016	5.2333
C5	2.7814	3.0424	1.3337	4.1624		2.8475	2.1104	4.8019	4.7282	1.0859	1.0858
H6	2.4260	1.0891	2.8471	2.1196	2.8475		3.8126	2.4578	3.0949	2.3973	3.8054
H7	2.3816	3.6960	1.0879	4.8810	2.1104	3.8126		5.7725	5.1844	3.0912	2.4365
H8	3.7249	2.1032	4.7682	1.0863	4.8019	2.4578	5.7725		1.8565	4.0719	5.8244
H9	2.9274	2.1202	4.3208	1.0863	4.7282	3.0949	5.1844	1.8565		4.2687	5.8032
H10	3.0317	2.6709	2.1260	3.6016	1.0859	2.3973	3.0912	4.0719	4.2687		1.8550
H11	3.7614	4.1107	2.0994	5.2333	1.0858	3.8054	2.4365	5.8244	5.8032	1.8550

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	123.167	S1	C2	H6	114.808
S1	C3	C5	127.657	S1	C3	H7	111.414
C2	S1	C3	102.053	C2	C4	H8	120.462
C2	C4	H9	122.124	C3	C5	H10	122.629
C3	C5	H11	120.033	C4	C2	H6	121.824
C5	C3	H7	120.929	H8	C4	H9	117.408
H10	C5	H11	117.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.221
2	C	-0.310
3	C	-0.315
4	C	-0.366
5	C	-0.382
6	H	0.207
7	H	0.205
8	H	0.185
9	H	0.191
10	H	0.183
11	H	0.182

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

	x	y	z	Total
	-0.080	1.070	0.217	1.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.153	1.609	-0.802
y	1.609	-36.810	1.173
z	-0.802	1.173	-40.046

Traceless
	x	y	z
x	6.275	1.609	-0.802
y	1.609	-0.710	1.173
z	-0.802	1.173	-5.565

Polar
3z²-r²	-11.130
x²-y²	4.657
xy	1.609
xz	-0.802
yz	1.173

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

	x	y	z
x	12.652	0.006	-0.779
y	0.006	8.846	0.234
z	-0.779	0.234	4.795

<r²> (average value of r²) Å²

<r²>	164.940
(<r²>)^1/2	12.843

	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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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