CCCBDB calculation results Page

using model chemistry: M06-2X/6-31+G**

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 M06-2X/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-554.065867
Energy at 298.15K	-554.071381
HF Energy	-554.065867
Nuclear repulsion energy	202.179116

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3120	4.45
2	A	3264	3108	3.16
3	A	3211	3058	3.71
4	A	3186	3033	3.25
5	A	3183	3031	1.25
6	A	3167	3016	0.72
7	A	1701	1619	36.61
8	A	1681	1600	43.13
9	A	1431	1363	3.63
10	A	1428	1360	8.22
11	A	1306	1244	1.03
12	A	1300	1238	11.24
13	A	1068	1017	8.33
14	A	1039	989	14.08
15	A	1012	964	21.68
16	A	998	950	33.25
17	A	953	907	46.24
18	A	931	887	51.03
19	A	753	717	11.69
20	A	694	661	7.53
21	A	632	601	18.77
22	A	613	584	17.90
23	A	465	443	0.53
24	A	378	360	0.76
25	A	235	224	1.04
26	A	156	148	3.78
27	A	83	79	1.56

Unscaled Zero Point Vibrational Energy (zpe) 19071.1 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 18159.5 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 M06-2X/6-31+G**

A	B	C
0.25788	0.09381	0.07158

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.983	0.004
C2	1.073	0.383	0.363
C3	-1.563	-0.198	-0.022
C4	2.262	0.549	-0.214
C5	-1.815	1.108	-0.130
H6	0.720	1.042	1.154
H7	-2.371	-0.918	0.067
H8	2.925	1.343	0.115
H9	2.606	-0.101	-1.012
H10	-1.029	1.846	-0.250
H11	-2.840	1.462	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7638	1.7630	2.7278	2.7821	2.4328	2.3885	3.7263	2.9190	3.0260	3.7610
C2	1.7638		2.7260	1.3323	3.0182	1.0886	3.6935	2.1008	2.1158	2.6332	4.0865
C3	1.7630	2.7260		3.9016	1.3340	2.8513	1.0868	4.7464	4.2859	2.1244	2.0962
C4	2.7278	1.3323	3.9016		4.1160	2.1196	4.8682	1.0852	1.0856	3.5371	5.1840
C5	2.7821	3.0182	1.3340	4.1160		2.8425	2.1104	4.7518	4.6677	1.0852	1.0845
H6	2.4328	1.0886	2.8513	2.1196	2.8425		3.8184	2.4559	3.0915	2.3824	3.8011
H7	2.3885	3.6935	1.0868	4.8682	2.1104	3.8184		5.7587	5.1581	3.0894	2.4328
H8	3.7263	2.1008	4.7464	1.0852	4.7518	2.4559	5.7587		1.8596	4.0018	5.7701
H9	2.9190	2.1158	4.2859	1.0856	4.6677	3.0915	5.1581	1.8596		4.1933	5.7373
H10	3.0260	2.6332	2.1244	3.5371	1.0852	2.3824	3.0894	4.0018	4.1933		1.8567
H11	3.7610	4.0865	2.0962	5.1840	1.0845	3.8011	2.4328	5.7701	5.7373	1.8567

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	122.931	S1	C2	H6	114.994
S1	C3	C5	127.332	S1	C3	H7	111.677
C2	S1	C3	101.235	C2	C4	H8	120.343
C2	C4	H9	121.769	C3	C5	H10	122.508
C3	C5	H11	119.811	C4	C2	H6	121.897
C5	C3	H7	120.991	H8	C4	H9	117.884
H10	C5	H11	117.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	0.012
2	C	-0.243
3	C	-0.204
4	C	-0.277
5	C	-0.304
6	H	0.184
7	H	0.184
8	H	0.162
9	H	0.166
10	H	0.158
11	H	0.161

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

	x	y	z	Total
	-0.057	1.035	0.159	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.237	1.773	-0.794
y	1.773	-37.925	1.258
z	-0.794	1.258	-41.284

Traceless
	x	y	z
x	6.367	1.773	-0.794
y	1.773	-0.664	1.258
z	-0.794	1.258	-5.703

Polar
3z²-r²	-11.406
x²-y²	4.687
xy	1.773
xz	-0.794
yz	1.258

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

	x	y	z
x	13.627	-0.188	-0.627
y	-0.188	10.195	-0.015
z	-0.627	-0.015	7.044

<r²> (average value of r²) Å²

<r²>	164.698
(<r²>)^1/2	12.833

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

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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