CCCBDB calculation results Page

using model chemistry: wB97X-D/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-554.150174
Energy at 298.15K	-554.155695
HF Energy	-554.150174
Nuclear repulsion energy	202.314272

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3253	10.72
2	A	3249	3249	8.60
3	A	3196	3196	6.16
4	A	3175	3175	7.95
5	A	3162	3162	2.42
6	A	3155	3155	4.66
7	A	1695	1695	33.84
8	A	1686	1686	34.05
9	A	1440	1440	4.59
10	A	1436	1436	5.95
11	A	1326	1326	2.19
12	A	1317	1317	9.17
13	A	1078	1078	11.53
14	A	1054	1054	9.38
15	A	1015	1015	28.25
16	A	1000	1000	33.70
17	A	953	953	46.54
18	A	909	909	49.08
19	A	753	753	12.09
20	A	706	706	4.98
21	A	641	641	19.71
22	A	607	607	16.99
23	A	467	467	0.45
24	A	380	380	0.48
25	A	237	237	1.31
26	A	148	148	4.66
27	A	84	84	1.83

Unscaled Zero Point Vibrational Energy (zpe) 19061.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19061.4 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/6-311G*

A	B	C
0.25341	0.09455	0.07211

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-0.989	-0.004
C2	1.088	0.351	0.393
C3	-1.561	-0.182	-0.026
C4	2.239	0.564	-0.230
C5	-1.797	1.121	-0.126
H6	0.777	0.950	1.246
H7	-2.375	-0.896	0.060
H8	2.919	1.335	0.117
H9	2.547	-0.024	-1.089
H10	-1.003	1.851	-0.240
H11	-2.815	1.493	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7657	1.7643	2.7275	2.7791	2.4316	2.3861	3.7268	2.9243	3.0242	3.7602
C2	1.7657		2.7339	1.3267	3.0303	1.0872	3.6954	2.0976	2.1132	2.6503	4.0967
C3	1.7643	2.7339		3.8779	1.3281	2.8923	1.0859	4.7321	4.2456	2.1197	2.0941
C4	2.7275	1.3267	3.8779		4.0755	2.1129	4.8483	1.0850	1.0850	3.4885	5.1404
C5	2.7791	3.0303	1.3281	4.0755		2.9217	2.1058	4.7271	4.5936	1.0848	1.0843
H6	2.4316	1.0872	2.8923	2.1129	2.9217		3.8408	2.4517	3.0869	2.4876	3.8757
H7	2.3861	3.6954	1.0859	4.8483	2.1058	3.8408		5.7454	5.1285	3.0852	2.4339
H8	3.7268	2.0976	4.7321	1.0850	4.7271	2.4517	5.7454		1.8543	3.9721	5.7407
H9	2.9243	2.1132	4.2456	1.0850	4.5936	3.0869	5.1285	1.8543		4.1033	5.6583
H10	3.0242	2.6503	2.1197	3.4885	1.0848	2.4876	3.0852	3.9721	4.1033		1.8522
H11	3.7602	4.0967	2.0941	5.1404	1.0843	3.8757	2.4339	5.7407	5.6583	1.8522

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	123.144	S1	C2	H6	114.843
S1	C3	C5	127.409	S1	C3	H7	111.453
C2	S1	C3	101.515	C2	C4	H8	120.524
C2	C4	H9	122.060	C3	C5	H10	122.600
C3	C5	H11	120.125	C4	C2	H6	121.848
C5	C3	H7	121.137	H8	C4	H9	117.410
H10	C5	H11	117.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.212
2	C	-0.397
3	C	-0.367
4	C	-0.417
5	C	-0.456
6	H	0.252
7	H	0.247
8	H	0.228
9	H	0.238
10	H	0.233
11	H	0.228

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

	x	y	z	Total
	-0.013	1.116	0.194	1.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.669	1.852	-0.796
y	1.852	-37.692	1.225
z	-0.796	1.225	-40.495

Traceless
	x	y	z
x	6.424	1.852	-0.796
y	1.852	-1.109	1.225
z	-0.796	1.225	-5.314

Polar
3z²-r²	-10.629
x²-y²	5.022
xy	1.852
xz	-0.796
yz	1.225

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

	x	y	z
x	12.635	0.004	-0.778
y	0.004	9.526	0.202
z	-0.778	0.202	5.408

<r²> (average value of r²) Å²

<r²>	163.773
(<r²>)^1/2	12.797

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

using model chemistry: wB97X-D/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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