CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-547.833105
Energy at 298.15K	-547.838457
HF Energy	-547.833105
Nuclear repulsion energy	200.297199

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3595	0.11
2	A	3589	3589	0.42
3	A	3484	3484	2.91
4	A	3482	3482	0.82
5	A	3441	3441	32.95
6	A	3433	3433	44.83
7	A	1855	1855	38.65
8	A	1847	1847	22.91
9	A	1589	1589	5.67
10	A	1568	1568	9.38
11	A	1434	1434	3.79
12	A	1416	1416	11.70
13	A	1159	1159	16.49
14	A	1136	1136	1.32
15	A	1111	1111	13.10
16	A	1103	1103	18.38
17	A	985	985	21.16
18	A	974	974	23.89
19	A	845	845	19.97
20	A	804	804	2.04
21	A	650	650	3.78
22	A	634	634	5.49
23	A	509	509	1.07
24	A	396	396	0.14
25	A	254	254	0.67
26	A	138	138	1.61
27	A	87	87	0.74

Unscaled Zero Point Vibrational Energy (zpe) 20759.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20759.9 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/STO-3G

A	B	C
0.27968	0.08796	0.06791

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.045	-0.955	-0.005
C2	1.068	0.480	0.212
C3	-1.579	-0.241	0.033
C4	2.362	0.512	-0.113
C5	-1.945	1.033	-0.120
H6	0.599	1.344	0.697
H7	-2.351	-1.007	0.182
H8	2.974	1.393	0.099
H9	2.870	-0.330	-0.592
H10	-1.239	1.847	-0.300
H11	-3.000	1.316	-0.068

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7755	1.7746	2.7444	2.8154	2.4672	2.4036	3.7556	2.9521	3.0957	3.7991
C2	1.7755		2.7496	1.3341	3.0819	1.0969	3.7284	2.1166	2.1328	2.7299	4.1631
C3	1.7746	2.7496		4.0149	1.3343	2.7748	1.0976	4.8383	4.4938	2.1413	2.1100
C4	2.7444	1.3341	4.0149		4.3385	2.1109	4.9602	1.0937	1.0943	3.8442	5.4222
C5	2.8154	3.0819	1.3343	4.3385		2.6905	2.1020	4.9378	5.0269	1.0928	1.0935
H6	2.4672	1.0969	2.7748	2.1109	2.6905		3.8075	2.4499	3.1022	2.1505	3.6802
H7	2.4036	3.7284	1.0976	4.9602	2.1020	3.8075		5.8416	5.3210	3.1007	2.4248
H8	3.7556	2.1166	4.8383	1.0937	4.9378	2.4499	5.8416		1.8597	4.2562	5.9777
H9	2.9521	2.1328	4.4938	1.0943	5.0269	3.1022	5.3210	1.8597		4.6589	6.1193
H10	3.0957	2.7299	2.1413	3.8442	1.0928	2.1505	3.1007	4.2562	4.6589		1.8549
H11	3.7991	4.1631	2.1100	5.4222	1.0935	3.6802	2.4248	5.9777	6.1193	1.8549

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	123.276	S1	C2	H6	116.391
S1	C3	C5	129.262	S1	C3	H7	111.426
C2	S1	C3	101.524	C2	C4	H8	121.026
C2	C4	H9	122.558	C3	C5	H10	123.524
C3	C5	H11	120.394	C4	C2	H6	120.218
C5	C3	H7	119.294	H8	C4	H9	116.413
H10	C5	H11	116.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.225
2	C	-0.175
3	C	-0.176
4	C	-0.174
5	C	-0.180
6	H	0.087
7	H	0.085
8	H	0.079
9	H	0.076
10	H	0.074
11	H	0.079

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

	x	y	z	Total
	-0.229	0.265	0.202	0.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.912	0.785	-0.449
y	0.785	-33.655	0.476
z	-0.449	0.476	-36.117

Traceless
	x	y	z
x	1.974	0.785	-0.449
y	0.785	0.860	0.476
z	-0.449	0.476	-2.834

Polar
3z²-r²	-5.668
x²-y²	0.743
xy	0.785
xz	-0.449
yz	0.476

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

	x	y	z
x	8.368	-0.122	-0.450
y	-0.122	4.908	0.131
z	-0.450	0.131	1.248

<r²> (average value of r²) Å²

<r²>	168.621
(<r²>)^1/2	12.985

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

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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