CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-554.117266
Energy at 298.15K	-554.122786
HF Energy	-554.117266
Nuclear repulsion energy	202.633989

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3259	3.77
2	A	3258	3258	4.91
3	A	3197	3197	4.23
4	A	3186	3186	5.72
5	A	3166	3166	0.37
6	A	3163	3163	1.01
7	A	1693	1693	31.52
8	A	1681	1681	34.08
9	A	1441	1441	3.83
10	A	1437	1437	8.15
11	A	1318	1318	0.66
12	A	1312	1312	13.97
13	A	1078	1078	6.31
14	A	1052	1052	18.19
15	A	1020	1020	25.35
16	A	1005	1005	38.07
17	A	958	958	41.15
18	A	922	922	47.47
19	A	746	746	11.19
20	A	689	689	7.28
21	A	638	638	21.66
22	A	608	608	17.95
23	A	465	465	0.48
24	A	383	383	0.48
25	A	238	238	1.32
26	A	153	153	4.27
27	A	82	82	2.02

Unscaled Zero Point Vibrational Energy (zpe) 19072.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19072.5 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/6-311G*

A	B	C
0.25134	0.09573	0.07261

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.006	-0.995	-0.007
C2	1.076	0.350	0.394
C3	-1.559	-0.178	-0.021
C4	2.230	0.565	-0.225
C5	-1.775	1.128	-0.129
H6	0.756	0.947	1.244
H7	-2.380	-0.880	0.079
H8	2.906	1.338	0.122
H9	2.537	-0.025	-1.081
H10	-0.970	1.841	-0.260
H11	-2.786	1.515	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7649	1.7653	2.7249	2.7740	2.4288	2.3904	3.7241	2.9152	3.0101	3.7562
C2	1.7649		2.7192	1.3269	3.0017	1.0866	3.6820	2.0974	2.1099	2.6148	4.0649
C3	1.7653	2.7192		3.8660	1.3282	2.8677	1.0849	4.7174	4.2333	2.1171	2.0932
C4	2.7249	1.3269	3.8660		4.0455	2.1156	4.8404	1.0841	1.0842	3.4447	5.1070
C5	2.7740	3.0017	1.3282	4.0455		2.8854	2.1072	4.6929	4.5640	1.0840	1.0834
H6	2.4288	1.0866	2.8677	2.1156	2.8854		3.8118	2.4566	3.0859	2.4573	3.8313
H7	2.3904	3.6820	1.0849	4.8404	2.1072	3.8118		5.7327	5.1236	3.0837	2.4361
H8	3.7241	2.0974	4.7174	1.0841	4.6929	2.4566	5.7327		1.8552	3.9269	5.6998
H9	2.9152	2.1099	4.2333	1.0842	4.5640	3.0859	5.1236	1.8552		4.0564	5.6280
H10	3.0101	2.6148	2.1171	3.4447	1.0840	2.4573	3.0837	3.9269	4.0564		1.8529
H11	3.7562	4.0649	2.0932	5.1070	1.0834	3.8313	2.4361	5.6998	5.6280	1.8529

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	122.975	S1	C2	H6	114.712
S1	C3	C5	126.882	S1	C3	H7	111.772
C2	S1	C3	100.754	C2	C4	H8	120.565
C2	C4	H9	121.784	C3	C5	H10	122.396
C3	C5	H11	120.106	C4	C2	H6	122.147
C5	C3	H7	121.345	H8	C4	H9	117.647
H10	C5	H11	117.494

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.233
2	C	-0.424
3	C	-0.386
4	C	-0.426
5	C	-0.469
6	H	0.261
7	H	0.256
8	H	0.234
9	H	0.244
10	H	0.242
11	H	0.235

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

	x	y	z	Total
	-0.032	1.110	0.189	1.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.959	1.800	-0.854
y	1.800	-37.927	1.193
z	-0.854	1.193	-40.844

Traceless
	x	y	z
x	6.426	1.800	-0.854
y	1.800	-1.026	1.193
z	-0.854	1.193	-5.401

Polar
3z²-r²	-10.801
x²-y²	4.968
xy	1.800
xz	-0.854
yz	1.193

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

	x	y	z
x	12.602	0.029	-0.739
y	0.029	9.522	0.190
z	-0.739	0.190	5.396

<r²> (average value of r²) Å²

<r²>	162.967
(<r²>)^1/2	12.766

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

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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