CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-36.307663
Energy at 298.15K	-36.313128
HF Energy	-36.307663
Nuclear repulsion energy	78.750705

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 wB97X-D/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3269	23.15
2	A	3266	3266	18.54
3	A	3214	3214	12.43
4	A	3198	3198	13.14
5	A	3181	3181	9.48
6	A	3175	3175	15.80
7	A	1693	1693	39.80
8	A	1685	1685	36.12
9	A	1432	1432	6.74
10	A	1420	1420	4.38
11	A	1307	1307	2.85
12	A	1292	1292	10.02
13	A	1057	1057	11.11
14	A	1030	1030	9.46
15	A	1007	1007	39.24
16	A	991	991	48.96
17	A	937	937	57.72
18	A	901	901	63.42
19	A	761	761	11.13
20	A	712	712	5.18
21	A	623	623	20.06
22	A	600	600	16.80
23	A	464	464	0.52
24	A	367	367	0.48
25	A	238	238	0.95
26	A	153	153	5.25
27	A	90	90	1.73

Unscaled Zero Point Vibrational Energy (zpe) 19029.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19029.3 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 wB97X-D/CEP-31G*

A	B	C
0.25709	0.09051	0.06954

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.024	-0.980	0.002
C2	1.078	0.410	0.360
C3	-1.586	-0.221	-0.009
C4	2.306	0.543	-0.211
C5	-1.861	1.107	-0.141
H6	0.720	1.095	1.133
H7	-2.388	-0.955	0.097
H8	2.978	1.342	0.117
H9	2.660	-0.139	-0.988
H10	-1.084	1.861	-0.282
H11	-2.901	1.445	-0.110

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7801	1.7803	2.7515	2.8164	2.4638	2.4142	3.7587	2.9387	3.0629	3.8018
C2	1.7801		2.7618	1.3607	3.0621	1.0940	3.7340	2.1303	2.1496	2.6818	4.1384
C3	1.7803	2.7618		3.9711	1.3622	2.8897	1.0929	4.8252	4.3582	2.1586	2.1249
C4	2.7515	1.3607	3.9711		4.2061	2.1512	4.9368	1.0943	1.0928	3.6380	5.2859
C5	2.8164	3.0621	1.3622	4.2061		2.8784	2.1416	4.8517	4.7661	1.0923	1.0939
H6	2.4638	1.0940	2.8897	2.1512	2.8784		3.8645	2.4883	3.1286	2.4167	3.8442
H7	2.4142	3.7340	1.0929	4.9368	2.1416	3.8645		5.8367	5.2276	3.1266	2.4634
H8	3.7587	2.1303	4.8252	1.0943	4.8517	2.4883	5.8367		1.8749	4.1140	5.8842
H9	2.9387	2.1496	4.3582	1.0928	4.7661	3.1286	5.2276	1.8749		4.3033	5.8491
H10	3.0629	2.6818	2.1586	3.6380	1.0923	2.4167	3.1266	4.1140	4.3033		1.8723
H11	3.8018	4.1384	2.1249	5.2859	1.0939	3.8442	2.4634	5.8842	5.8491	1.8723

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	121.766	S1	C2	H6	115.956
S1	C3	C5	126.828	S1	C3	H7	112.108
C2	S1	C3	101.736	C2	C4	H8	119.997
C2	C4	H9	121.976	C3	C5	H10	122.773
C3	C5	H11	119.401	C4	C2	H6	122.034
C5	C3	H7	121.062	H8	C4	H9	118.021
H10	C5	H11	117.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.116
2	C	-0.222
3	C	-0.213
4	C	-0.428
5	C	-0.466
6	H	0.285
7	H	0.277
8	H	0.195
9	H	0.243
10	H	0.247
11	H	0.199

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

	x	y	z	Total
	-0.075	1.074	0.232	1.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.059	1.851	-0.869
y	1.851	-35.913	1.428
z	-0.869	1.428	-39.729

Traceless
	x	y	z
x	6.762	1.851	-0.869
y	1.851	-0.520	1.428
z	-0.869	1.428	-6.243

Polar
3z²-r²	-12.485
x²-y²	4.855
xy	1.851
xz	-0.869
yz	1.428

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

	x	y	z
x	13.118	-0.262	-0.770
y	-0.262	9.472	0.126
z	-0.770	0.126	4.943

<r²> (average value of r²) Å²

<r²>	129.153
(<r²>)^1/2	11.365

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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