CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/cc-pVQZ

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-554.204759
Energy at 298.15K	-554.210397
HF Energy	-554.204759
Nuclear repulsion energy	202.885841

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3255	5.83
2	A	3254	3254	3.28
3	A	3195	3195	2.43
4	A	3177	3177	4.12
5	A	3165	3165	1.00
6	A	3160	3160	1.65
7	A	1685	1685	48.77
8	A	1678	1678	35.71
9	A	1445	1445	6.21
10	A	1434	1434	4.47
11	A	1329	1329	2.18
12	A	1313	1313	6.03
13	A	1080	1080	7.86
14	A	1054	1054	8.14
15	A	1035	1035	32.05
16	A	1009	1009	21.30
17	A	971	971	35.59
18	A	922	922	43.82
19	A	761	761	15.27
20	A	711	711	5.02
21	A	647	647	16.69
22	A	610	610	14.28
23	A	478	478	0.63
24	A	379	379	0.60
25	A	254	254	0.99
26	A	156	156	3.92
27	A	102	102	1.25

Unscaled Zero Point Vibrational Energy (zpe) 19128.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19128.5 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/cc-pVQZ

A	B	C
0.26845	0.09262	0.07139

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.023	-0.961	0.015
C2	1.079	0.401	0.340
C3	-1.560	-0.211	-0.029
C4	2.275	0.533	-0.212
C5	-1.850	1.079	-0.125
H6	0.720	1.096	1.091
H7	-2.345	-0.953	0.033
H8	2.937	1.330	0.098
H9	2.633	-0.152	-0.969
H10	-1.092	1.843	-0.217
H11	-2.882	1.399	-0.122

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7538	1.7519	2.7118	2.7730	2.4233	2.3681	3.7073	2.9043	3.0266	3.7458
C2	1.7538		2.7334	1.3237	3.0423	1.0837	3.6948	2.0911	2.1057	2.6647	4.1110
C3	1.7519	2.7334		3.9100	1.3253	2.8562	1.0827	4.7546	4.2969	2.1149	2.0858
C4	2.7118	1.3237	3.9100		4.1620	2.1048	4.8592	1.0812	1.0816	3.6126	5.2302
C5	2.7730	3.0423	1.3253	4.1620		2.8437	2.0974	4.7990	4.7250	1.0809	1.0807
H6	2.4233	1.0837	2.8562	2.1048	2.8437		3.8356	2.4401	3.0751	2.3562	3.8133
H7	2.3681	3.6948	1.0827	4.8592	2.0974	3.8356		5.7545	5.1407	3.0747	2.4181
H8	3.7073	2.0911	4.7546	1.0812	4.7990	2.4401	5.7545		1.8505	4.0735	5.8239
H9	2.9043	2.1057	4.2969	1.0816	4.7250	3.0751	5.1407	1.8505		4.2918	5.7915
H10	3.0266	2.6647	2.1149	3.6126	1.0809	2.3562	3.0747	4.0735	4.2918		1.8472
H11	3.7458	4.1110	2.0858	5.2302	1.0807	3.8133	2.4181	5.8239	5.7915	1.8472

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	122.953	S1	C2	H6	115.260
S1	C3	C5	128.076	S1	C3	H7	111.110
C2	S1	C3	102.465	C2	C4	H8	120.467
C2	C4	H9	121.869	C3	C5	H10	122.703
C3	C5	H11	119.863	C4	C2	H6	121.609
C5	C3	H7	120.813	H8	C4	H9	117.657
H10	C5	H11	117.432

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.261
2	C	-0.205
3	C	-0.210
4	C	-0.063
5	C	-0.103
6	H	0.054
7	H	0.085
8	H	0.062
9	H	0.038
10	H	0.023
11	H	0.059

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

	x	y	z	Total
	-0.040	0.969	0.146	0.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.005	1.683	-0.613
y	1.683	-37.339	1.205
z	-0.613	1.205	-40.558

Traceless
	x	y	z
x	5.944	1.683	-0.613
y	1.683	-0.558	1.205
z	-0.613	1.205	-5.386

Polar
3z²-r²	-10.772
x²-y²	4.334
xy	1.683
xz	-0.613
yz	1.205

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

	x	y	z
x	14.139	-0.221	-0.529
y	-0.221	10.364	0.104
z	-0.529	0.104	6.945

<r²> (average value of r²) Å²

<r²>	164.556
(<r²>)^1/2	12.828

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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