CCCBDB calculation results Page

using model chemistry: M06-2X/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-547.865370
Energy at 298.15K	-547.870699
HF Energy	-547.865370
Nuclear repulsion energy	201.290636

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3619	0.45
2	A	3616	3616	0.90
3	A	3514	3514	1.31
4	A	3511	3511	3.41
5	A	3468	3468	35.21
6	A	3462	3462	47.72
7	A	1871	1871	38.57
8	A	1865	1865	13.37
9	A	1583	1583	4.76
10	A	1567	1567	9.14
11	A	1428	1428	3.62
12	A	1404	1404	14.10
13	A	1152	1152	10.59
14	A	1134	1134	5.24
15	A	1123	1123	19.80
16	A	1116	1116	9.91
17	A	1012	1012	19.61
18	A	1004	1004	22.58
19	A	833	833	18.48
20	A	796	796	1.44
21	A	655	655	3.55
22	A	641	641	4.79
23	A	504	504	1.10
24	A	392	392	0.15
25	A	248	248	0.66
26	A	132	132	1.43
27	A	81	81	0.83

Unscaled Zero Point Vibrational Energy (zpe) 20865.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20865.5 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/STO-3G

A	B	C
0.27880	0.08953	0.06885

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.042	-0.957	-0.005
C2	1.058	0.473	0.218
C3	-1.571	-0.235	0.030
C4	2.343	0.514	-0.117
C5	-1.919	1.037	-0.121
H6	0.587	1.325	0.718
H7	-2.348	-0.992	0.177
H8	2.956	1.390	0.101
H9	2.846	-0.319	-0.610
H10	-1.202	1.839	-0.300
H11	-2.967	1.336	-0.073

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7685	1.7669	2.7336	2.7994	2.4553	2.3971	3.7436	2.9391	3.0743	3.7836
C2	1.7685		2.7287	1.3285	3.0488	1.0940	3.7078	2.1115	2.1240	2.6908	4.1266
C3	1.7669	2.7287		3.9872	1.3283	2.7503	1.0947	4.8102	4.4637	2.1324	2.1046
C4	2.7336	1.3285	3.9872		4.2937	2.1059	4.9355	1.0911	1.0916	3.7884	5.3732
C5	2.7994	3.0488	1.3283	4.2937		2.6584	2.0954	4.8928	4.9786	1.0901	1.0909
H6	2.4553	1.0940	2.7503	2.1059	2.6584		3.7784	2.4487	3.0934	2.1214	3.6411
H7	2.3971	3.7078	1.0947	4.9355	2.0954	3.7784		5.8150	5.2966	3.0908	2.4212
H8	3.7436	2.1115	4.8102	1.0911	4.8928	2.4487	5.8150		1.8545	4.2013	5.9260
H9	2.9391	2.1240	4.4637	1.0916	4.9786	3.0934	5.2966	1.8545		4.5979	6.0682
H10	3.0743	2.6908	2.1324	3.7884	1.0901	2.1214	3.0908	4.2013	4.5979		1.8495
H11	3.7836	4.1266	2.1046	5.3732	1.0909	3.6411	2.4212	5.9260	6.0682	1.8495

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	123.308	S1	C2	H6	116.123
S1	C3	C5	128.946	S1	C3	H7	111.631
C2	S1	C3	101.036	C2	C4	H8	121.233
C2	C4	H9	122.422	C3	C5	H10	123.406
C3	C5	H11	120.598	C4	C2	H6	120.451
C5	C3	H7	119.408	H8	C4	H9	116.341
H10	C5	H11	115.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.226
2	C	-0.173
3	C	-0.175
4	C	-0.164
5	C	-0.171
6	H	0.083
7	H	0.081
8	H	0.075
9	H	0.072
10	H	0.070
11	H	0.075

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

	x	y	z	Total
	-0.217	0.270	0.201	0.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.971	0.769	-0.442
y	0.769	-33.791	0.470
z	-0.442	0.470	-36.089

Traceless
	x	y	z
x	1.969	0.769	-0.442
y	0.769	0.739	0.470
z	-0.442	0.470	-2.709

Polar
3z²-r²	-5.417
x²-y²	0.820
xy	0.769
xz	-0.442
yz	0.470

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

	x	y	z
x	8.207	-0.088	-0.453
y	-0.088	4.879	0.137
z	-0.453	0.137	1.250

<r²> (average value of r²) Å²

<r²>	166.730
(<r²>)^1/2	12.912

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

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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