CCCBDB calculation results Page

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at HF/cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-552.528326
Energy at 298.15K	-552.534103
HF Energy	-552.528326
Nuclear repulsion energy	203.049325

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3377	3068	10.41	65.44	0.59	0.74
2	A	3372	3063	6.26	71.03	0.66	0.79
3	A	3319	3015	3.00	166.26	0.16	0.27
4	A	3316	3012	7.29	74.22	0.48	0.65
5	A	3292	2991	2.16	66.19	0.31	0.48
6	A	3285	2984	3.95	83.70	0.14	0.25
7	A	1796	1632	35.30	44.48	0.40	0.57
8	A	1788	1624	32.25	104.90	0.08	0.15
9	A	1545	1403	6.56	26.77	0.29	0.44
10	A	1536	1395	5.31	37.94	0.41	0.58
11	A	1416	1286	2.97	26.23	0.14	0.25
12	A	1405	1276	10.76	19.53	0.25	0.40
13	A	1151	1046	5.73	4.80	0.73	0.85
14	A	1125	1022	17.86	1.92	0.73	0.85
15	A	1109	1008	16.02	3.57	0.73	0.84
16	A	1100	999	8.09	2.51	0.47	0.64
17	A	1087	987	53.04	4.49	0.72	0.84
18	A	1043	948	55.08	5.20	0.73	0.84
19	A	799	726	12.15	1.42	0.57	0.72
20	A	739	671	2.70	3.61	0.09	0.16
21	A	689	626	21.58	1.32	0.62	0.76
22	A	661	601	12.54	2.10	0.45	0.62
23	A	490	445	0.56	4.73	0.73	0.84
24	A	396	360	0.44	4.74	0.16	0.28
25	A	233	212	1.43	3.05	0.58	0.74
26	A	147	133	3.79	2.62	0.75	0.86
27	A	91	83	1.56	8.62	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 20153.7 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 18307.6 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/cc-pVQZ

A	B	C
0.26347	0.09302	0.07188

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.019	-0.967	0.017
C2	1.106	0.369	0.382
C3	-1.558	-0.194	-0.047
C4	2.246	0.551	-0.246
C5	-1.842	1.088	-0.113
H6	0.818	0.991	1.209
H7	-2.346	-0.924	-0.030
H8	2.926	1.318	0.071
H9	2.540	-0.059	-1.078
H10	-1.089	1.850	-0.152
H11	-2.865	1.409	-0.136

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7603	1.7577	2.7074	2.7753	2.4271	2.3656	3.6981	2.8946	3.0317	3.7396
C2	1.7603		2.7568	1.3139	3.0743	1.0737	3.7089	2.0765	2.0907	2.7012	4.1375
C3	1.7577	2.7568		3.8815	1.3149	2.9377	1.0740	4.7344	4.2282	2.1001	2.0699
C4	2.7074	1.3139	3.8815		4.1248	2.0848	4.8275	1.0734	1.0728	3.5801	5.1836
C5	2.7753	3.0743	1.3149	4.1248		2.9721	2.0764	4.7773	4.6309	1.0718	1.0727
H6	2.4271	1.0737	2.9377	2.0848	2.9721		3.9003	2.4177	3.0487	2.4958	3.9436
H7	2.3656	3.7089	1.0740	4.8275	2.0764	3.9003		5.7301	5.0713	3.0483	2.3925
H8	3.6981	2.0765	4.7344	1.0734	4.7773	2.4177	5.7301		1.8344	4.0566	5.7960
H9	2.8946	2.0907	4.2282	1.0728	4.6309	3.0487	5.0713	1.8344		4.2035	5.6794
H10	3.0317	2.7012	2.1001	3.5801	1.0718	2.4958	3.0483	4.0566	4.2035		1.8304
H11	3.7396	4.1375	2.0699	5.1836	1.0727	3.9436	2.3925	5.7960	5.6794	1.8304

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	122.796	S1	C2	H6	115.706
S1	C3	C5	128.600	S1	C3	H7	111.005
C2	S1	C3	103.188	C2	C4	H8	120.540
C2	C4	H9	121.996	C3	C5	H10	122.938
C3	C5	H11	119.863	C4	C2	H6	121.331
C5	C3	H7	120.394	H8	C4	H9	117.460
H10	C5	H11	117.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	S	0.171
2	C	-0.270
3	C	-0.247
4	C	-0.224
5	C	-0.263
6	H	0.157
7	H	0.164
8	H	0.142
9	H	0.124
10	H	0.102
11	H	0.145

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

	x	y	z	Total
	0.033	1.203	0.117	1.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.134	1.926	-0.559
y	1.926	-38.243	1.309
z	-0.559	1.309	-40.914

Traceless
	x	y	z
x	6.444	1.926	-0.559
y	1.926	-1.219	1.309
z	-0.559	1.309	-5.226

Polar
3z²-r²	-10.452
x²-y²	5.109
xy	1.926
xz	-0.559
yz	1.309

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

	x	y	z
x	13.240	-0.195	-0.636
y	-0.195	10.120	0.034
z	-0.636	0.034	6.982

<r²> (average value of r²) Å²

<r²>	164.399
(<r²>)^1/2	12.822

	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/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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