CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G(2df,p)

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(2df,p)

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-554.071303
Energy at 298.15K	-554.076874
HF Energy	-554.071303
Nuclear repulsion energy	202.891124

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3117	4.03
2	A	3259	3104	2.43
3	A	3209	3056	3.56
4	A	3189	3037	3.91
5	A	3180	3028	0.43
6	A	3164	3014	0.28
7	A	1705	1624	27.36
8	A	1685	1605	30.63
9	A	1429	1361	2.78
10	A	1427	1359	6.45
11	A	1300	1238	2.42
12	A	1288	1227	12.30
13	A	1064	1013	4.32
14	A	1034	985	15.01
15	A	1027	978	22.45
16	A	1011	963	20.12
17	A	960	914	30.66
18	A	938	893	33.48
19	A	754	718	11.43
20	A	696	663	6.37
21	A	635	605	13.48
22	A	620	590	10.97
23	A	466	444	0.49
24	A	376	358	0.55
25	A	240	229	1.25
26	A	165	157	4.37
27	A	94	89	1.19

Unscaled Zero Point Vibrational Energy (zpe) 19092.2 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 18183.5 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/6-31G(2df,p)

A	B	C
0.26330	0.09389	0.07182

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.018	-0.973	0.004
C2	1.067	0.393	0.347
C3	-1.560	-0.203	-0.016
C4	2.265	0.540	-0.203
C5	-1.820	1.094	-0.133
H6	0.691	1.072	1.107
H7	-2.358	-0.931	0.088
H8	2.925	1.338	0.116
H9	2.629	-0.136	-0.969
H10	-1.039	1.832	-0.269
H11	-2.842	1.450	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7567	1.7558	2.7171	2.7690	2.4195	2.3775	3.7161	2.9095	3.0099	3.7499
C2	1.7567		2.7183	1.3265	3.0092	1.0866	3.6812	2.0976	2.1096	2.6236	4.0747
C3	1.7558	2.7183		3.9013	1.3277	2.8203	1.0852	4.7446	4.2963	2.1160	2.0936
C4	2.7171	1.3265	3.9013		4.1232	2.1165	4.8603	1.0838	1.0840	3.5484	5.1891
C5	2.7690	3.0092	1.3277	4.1232		2.8003	2.1069	4.7580	4.6904	1.0835	1.0831
H6	2.4195	1.0866	2.8203	2.1165	2.8003		3.7875	2.4593	3.0864	2.3371	3.7541
H7	2.3775	3.6812	1.0852	4.8603	2.1069	3.7875		5.7501	5.1592	3.0829	2.4372
H8	3.7161	2.0976	4.7446	1.0838	4.7580	2.4593	5.7501		1.8537	4.0131	5.7731
H9	2.9095	2.1096	4.2963	1.0840	4.6904	3.0864	5.1592	1.8537		4.2203	5.7614
H10	3.0099	2.6236	2.1160	3.5484	1.0835	2.3371	3.0829	4.0131	4.2203		1.8513
H11	3.7499	4.0747	2.0936	5.1891	1.0831	3.7541	2.4372	5.7731	5.7614	1.8513

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	122.987	S1	C2	H6	114.574
S1	C3	C5	127.247	S1	C3	H7	111.418
C2	S1	C3	101.408	C2	C4	H8	120.645
C2	C4	H9	121.805	C3	C5	H10	122.379
C3	C5	H11	120.216	C4	C2	H6	122.271
C5	C3	H7	121.334	H8	C4	H9	117.542
H10	C5	H11	117.403

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.048
2	C	-0.061
3	C	-0.070
4	C	-0.337
5	C	-0.347
6	H	0.147
7	H	0.147
8	H	0.143
9	H	0.149
10	H	0.137
11	H	0.140

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

	x	y	z	Total
	-0.100	1.033	0.199	1.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.475	1.555	-0.673
y	1.555	-36.964	1.107
z	-0.673	1.107	-39.968

Traceless
	x	y	z
x	5.991	1.555	-0.673
y	1.555	-0.742	1.107
z	-0.673	1.107	-5.249

Polar
3z²-r²	-10.497
x²-y²	4.489
xy	1.555
xz	-0.673
yz	1.107

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

	x	y	z
x	12.890	0.014	-0.656
y	0.014	9.301	0.190
z	-0.656	0.190	5.550

<r²> (average value of r²) Å²

<r²>	163.424
(<r²>)^1/2	12.784

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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