CCCBDB calculation results Page

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

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/6-31G

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-553.986816
Energy at 298.15K	-553.992304
HF Energy	-553.986816
Nuclear repulsion energy	199.428790

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3292	4.55
2	A	3283	3283	7.57
3	A	3249	3249	3.57
4	A	3230	3230	4.81
5	A	3195	3195	0.11
6	A	3192	3192	0.09
7	A	1717	1717	28.73
8	A	1711	1711	27.30
9	A	1469	1469	4.28
10	A	1466	1466	6.91
11	A	1332	1332	2.25
12	A	1324	1324	21.09
13	A	1091	1091	9.65
14	A	1069	1069	14.93
15	A	1038	1038	17.01
16	A	1027	1027	22.93
17	A	1015	1015	58.80
18	A	989	989	69.52
19	A	722	722	13.95
20	A	681	681	1.78
21	A	644	644	21.05
22	A	623	623	16.00
23	A	458	458	0.53
24	A	384	384	0.85
25	A	222	222	1.21
26	A	143	143	3.59
27	A	71	71	1.71

Unscaled Zero Point Vibrational Energy (zpe) 19318.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19318.0 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/6-31G

A	B	C
0.24135	0.09293	0.07021

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.002	-1.023	-0.010
C2	1.107	0.363	0.402
C3	-1.603	-0.164	-0.016
C4	2.261	0.573	-0.225
C5	-1.787	1.149	-0.132
H6	0.770	0.962	1.242
H7	-2.424	-0.862	0.095
H8	2.934	1.357	0.104
H9	2.571	-0.029	-1.072
H10	-0.966	1.844	-0.270
H11	-2.788	1.564	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8194	1.8201	2.7737	2.8164	2.4688	2.4333	3.7778	2.9522	3.0370	3.8061
C2	1.8194		2.7917	1.3300	3.0460	1.0853	3.7496	2.1015	2.1143	2.6349	4.1071
C3	1.8201	2.7917		3.9387	1.3308	2.9114	1.0833	4.7866	4.3077	2.1218	2.0977
C4	2.7737	1.3300	3.9387		4.0898	2.1276	4.9097	1.0845	1.0842	3.4687	5.1466
C5	2.8164	3.0460	1.3308	4.0898		2.9087	2.1214	4.7322	4.6115	1.0846	1.0840
H6	2.4688	1.0853	2.9114	2.1276	2.9087		3.8523	2.4773	3.0953	2.4652	3.8508
H7	2.4333	3.7496	1.0833	4.9097	2.1214	3.8523		5.7993	5.1966	3.0953	2.4619
H8	3.7778	2.1015	4.7866	1.0845	4.7322	2.4773	5.7993		1.8531	3.9489	5.7299
H9	2.9522	2.1143	4.3077	1.0842	4.6115	3.0953	5.1966	1.8531		4.0823	5.6743
H10	3.0370	2.6349	2.1218	3.4687	1.0846	2.4652	3.0953	3.9489	4.0823		1.8505
H11	3.8061	4.1071	2.0977	5.1466	1.0840	3.8508	2.4619	5.7299	5.6743	1.8505

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	122.699	S1	C2	H6	114.014
S1	C3	C5	126.008	S1	C3	H7	111.333
C2	S1	C3	100.179	C2	C4	H8	120.660
C2	C4	H9	121.947	C3	C5	H10	122.585
C3	C5	H11	120.264	C4	C2	H6	123.184
C5	C3	H7	122.659	H8	C4	H9	117.391
H10	C5	H11	117.148

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.349
2	C	-0.411
3	C	-0.410
4	C	-0.284
5	C	-0.301
6	H	0.192
7	H	0.195
8	H	0.166
9	H	0.174
10	H	0.165
11	H	0.164

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

	x	y	z	Total
	-0.115	1.508	0.251	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.144	1.747	-0.856
y	1.747	-38.047	1.064
z	-0.856	1.064	-40.262

Traceless
	x	y	z
x	7.011	1.747	-0.856
y	1.747	-1.844	1.064
z	-0.856	1.064	-5.166

Polar
3z²-r²	-10.333
x²-y²	5.903
xy	1.747
xz	-0.856
yz	1.064

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

	x	y	z
x	11.860	0.234	-0.866
y	0.234	8.786	0.265
z	-0.866	0.265	4.682

<r²> (average value of r²) Å²

<r²>	167.091
(<r²>)^1/2	12.926

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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