CCCBDB calculation results Page

using model chemistry: wB97X-D/LANL2DZ

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 wB97X-D/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/LANL2DZ

	hartrees
Energy at 0K	-166.000948
Energy at 298.15K	-166.006386
HF Energy	-166.000948
Nuclear repulsion energy	130.251984

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 wB97X-D/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3305	13.84
2	A	3302	3302	17.65
3	A	3255	3255	7.56
4	A	3238	3238	9.75
5	A	3193	3193	1.97
6	A	3193	3193	2.31
7	A	1687	1687	49.17
8	A	1682	1682	41.39
9	A	1460	1460	9.24
10	A	1452	1452	6.42
11	A	1334	1334	3.01
12	A	1320	1320	11.71
13	A	1090	1090	25.56
14	A	1069	1069	8.56
15	A	1026	1026	22.53
16	A	1016	1016	14.76
17	A	1012	1012	98.41
18	A	983	983	98.52
19	A	724	724	17.66
20	A	680	680	1.82
21	A	637	637	26.00
22	A	614	614	20.65
23	A	463	463	0.72
24	A	375	375	1.09
25	A	221	221	0.71
26	A	134	134	3.89
27	A	71	71	1.88

Unscaled Zero Point Vibrational Energy (zpe) 19266.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19266.9 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 wB97X-D/LANL2DZ

A	B	C
0.24870	0.08969	0.06864

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.014	-1.004	-0.004
C2	1.116	0.390	0.379
C3	-1.611	-0.189	-0.009
C4	2.305	0.560	-0.218
C5	-1.852	1.125	-0.136
H6	0.770	1.037	1.181
H7	-2.414	-0.911	0.101
H8	2.974	1.352	0.107
H9	2.643	-0.081	-1.026
H10	-1.062	1.857	-0.276
H11	-2.872	1.496	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8183	1.8174	2.7825	2.8343	2.4784	2.4315	3.7848	2.9684	3.0684	3.8196
C2	1.8183		2.8145	1.3413	3.1006	1.0867	3.7720	2.1096	2.1282	2.7059	4.1673
C3	1.8174	2.8145		3.9923	1.3428	2.9305	1.0849	4.8382	4.3753	2.1352	2.1074
C4	2.7825	1.3413	3.9923		4.1961	2.1309	4.9529	1.0860	1.0855	3.6084	5.2623
C5	2.8343	3.1006	1.3428	4.1961		2.9352	2.1255	4.8373	4.7387	1.0858	1.0856
H6	2.4784	1.0867	2.9305	2.1309	2.9352		3.8851	2.4721	3.1032	2.4801	3.8914
H7	2.4315	3.7720	1.0849	4.9529	2.1255	3.8851		5.8433	5.2471	3.1030	2.4588
H8	3.7848	2.1096	4.8382	1.0860	4.8373	2.4721	5.8433		1.8559	4.0852	5.8520
H9	2.9684	2.1282	4.3753	1.0855	4.7387	3.1032	5.2471	1.8559		4.2478	5.8090
H10	3.0684	2.7059	2.1352	3.6084	1.0858	2.4801	3.1030	4.0852	4.2478		1.8535
H11	3.8196	4.1673	2.1074	5.2623	1.0856	3.8914	2.4588	5.8520	5.8090	1.8535

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	122.723	S1	C2	H6	114.761
S1	C3	C5	126.857	S1	C3	H7	111.294
C2	S1	C3	101.455	C2	C4	H8	120.349
C2	C4	H9	122.202	C3	C5	H10	122.747
C3	C5	H11	120.039	C4	C2	H6	122.375
C5	C3	H7	121.848	H8	C4	H9	117.446
H10	C5	H11	117.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.213
2	C	-0.378
3	C	-0.360
4	C	-0.436
5	C	-0.437
6	H	0.258
7	H	0.238
8	H	0.222
9	H	0.230
10	H	0.229
11	H	0.219

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

	x	y	z	Total
	-0.123	1.480	0.213	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.128	1.934	-1.010
y	1.934	-37.026	1.332
z	-1.010	1.332	-40.158

Traceless
	x	y	z
x	7.464	1.934	-1.010
y	1.934	-1.383	1.332
z	-1.010	1.332	-6.081

Polar
3z²-r²	-12.161
x²-y²	5.898
xy	1.934
xz	-1.010
yz	1.332

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

	x	y	z
x	12.322	-0.018	-0.798
y	-0.018	8.695	0.296
z	-0.798	0.296	4.165

<r²> (average value of r²) Å²

<r²>	159.573
(<r²>)^1/2	12.632

	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: wB97X-D/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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