CCCBDB calculation results Page

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-554.078036
Energy at 298.15K	-554.083346
HF Energy	-554.078036
Nuclear repulsion energy	200.772961

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 B97D3/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3206	10.65
2	A	3202	3202	9.14
3	A	3136	3136	7.24
4	A	3123	3123	8.14
5	A	3114	3114	2.74
6	A	3107	3107	3.88
7	A	1629	1629	40.96
8	A	1617	1617	29.71
9	A	1398	1398	2.39
10	A	1395	1395	10.01
11	A	1282	1282	1.93
12	A	1268	1268	9.11
13	A	1040	1040	11.94
14	A	1012	1012	9.42
15	A	972	972	24.73
16	A	954	954	35.44
17	A	877	877	29.64
18	A	842	842	34.76
19	A	716	716	13.62
20	A	671	671	5.21
21	A	608	608	12.09
22	A	588	588	11.46
23	A	457	457	0.54
24	A	360	360	0.58
25	A	215	215	1.05
26	A	146	146	4.59
27	A	85	85	1.23

Unscaled Zero Point Vibrational Energy (zpe) 18510.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18510.8 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 B97D3/6-31G**

A	B	C
0.26303	0.09069	0.06985

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.022	-0.972	0.002
C2	1.084	0.404	0.340
C3	-1.579	-0.213	-0.009
C4	2.305	0.540	-0.198
C5	-1.866	1.092	-0.137
H6	0.700	1.098	1.090
H7	-2.368	-0.957	0.114
H8	2.965	1.343	0.131
H9	2.685	-0.144	-0.955
H10	-1.099	1.849	-0.293
H11	-2.901	1.428	-0.092

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7708	1.7714	2.7463	2.8010	2.4351	2.3920	3.7466	2.9485	3.0497	3.7832
C2	1.7708		2.7556	1.3416	3.0669	1.0919	3.7171	2.1126	2.1311	2.6937	4.1375
C3	1.7714	2.7556		3.9611	1.3429	2.8492	1.0911	4.8048	4.3680	2.1358	2.1093
C4	2.7463	1.3416	3.9611		4.2084	2.1328	4.9169	1.0895	1.0892	3.6487	5.2827
C5	2.8010	3.0669	1.3429	4.2084		2.8440	2.1245	4.8451	4.7866	1.0884	1.0889
H6	2.4351	1.0919	2.8492	2.1328	2.8440		3.8188	2.4722	3.1095	2.3898	3.8042
H7	2.3920	3.7171	1.0911	4.9169	2.1245	3.8188		5.8073	5.2280	3.1057	2.4526
H8	3.7466	2.1126	4.8048	1.0895	4.8451	2.4722	5.8073		1.8627	4.1176	5.8710
H9	2.9485	2.1311	4.3680	1.0892	4.7866	3.1095	5.2280	1.8627		4.3280	5.8669
H10	3.0497	2.6937	2.1358	3.6487	1.0884	2.3898	3.1057	4.1176	4.3280		1.8611
H11	3.7832	4.1375	2.1093	5.2827	1.0889	3.8042	2.4526	5.8710	5.8669	1.8611

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	123.268	S1	C2	H6	114.462
S1	C3	C5	127.625	S1	C3	H7	111.129
C2	S1	C3	102.142	C2	C4	H8	120.331
C2	C4	H9	122.151	C3	C5	H10	122.578
C3	C5	H11	119.948	C4	C2	H6	122.091
C5	C3	H7	121.244	H8	C4	H9	117.508
H10	C5	H11	117.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.189
2	C	-0.223
3	C	-0.233
4	C	-0.237
5	C	-0.248
6	H	0.138
7	H	0.137
8	H	0.119
9	H	0.125
10	H	0.117
11	H	0.116

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

	x	y	z	Total
	-0.090	0.953	0.224	0.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.541	1.486	-0.745
y	1.486	-36.706	1.070
z	-0.745	1.070	-39.788

Traceless
	x	y	z
x	5.706	1.486	-0.745
y	1.486	-0.541	1.070
z	-0.745	1.070	-5.165

Polar
3z²-r²	-10.329
x²-y²	4.165
xy	1.486
xz	-0.745
yz	1.070

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

	x	y	z
x	13.418	0.000	-0.752
y	0.000	9.108	0.254
z	-0.752	0.254	4.857

<r²> (average value of r²) Å²

<r²>	167.172
(<r²>)^1/2	12.929

	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: B97D3/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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