CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-31G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-554.028425
Energy at 298.15K	-554.033911
HF Energy	-554.028425
Nuclear repulsion energy	198.965766

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3293	11.28
2	A	3288	3288	7.88
3	A	3253	3253	4.86
4	A	3232	3232	5.35
5	A	3198	3198	1.43
6	A	3191	3191	2.02
7	A	1715	1715	31.62
8	A	1707	1707	31.47
9	A	1472	1472	5.07
10	A	1467	1467	6.00
11	A	1343	1343	4.02
12	A	1334	1334	16.54
13	A	1094	1094	17.02
14	A	1074	1074	6.21
15	A	1038	1038	22.80
16	A	1023	1023	28.73
17	A	1008	1008	61.79
18	A	981	981	69.01
19	A	716	716	16.28
20	A	674	674	1.52
21	A	645	645	21.54
22	A	622	622	15.97
23	A	460	460	0.58
24	A	381	381	0.88
25	A	228	228	1.06
26	A	135	135	3.83
27	A	76	76	1.79

Unscaled Zero Point Vibrational Energy (zpe) 19323.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19323.2 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/6-31G

A	B	C
0.24303	0.09166	0.06961

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.005	-1.018	-0.010
C2	1.117	0.366	0.400
C3	-1.607	-0.169	-0.013
C4	2.273	0.573	-0.226
C5	-1.810	1.142	-0.133
H6	0.784	0.968	1.240
H7	-2.420	-0.877	0.099
H8	2.948	1.355	0.105
H9	2.587	-0.030	-1.072
H10	-1.002	1.852	-0.272
H11	-2.818	1.543	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8220	1.8214	2.7785	2.8240	2.4728	2.4319	3.7824	2.9619	3.0524	3.8124
C2	1.8220		2.8065	1.3310	3.0754	1.0859	3.7615	2.1021	2.1181	2.6742	4.1384
C3	1.8214	2.8065		3.9558	1.3320	2.9291	1.0843	4.8044	4.3279	2.1253	2.0989
C4	2.7785	1.3310	3.9558		4.1243	2.1271	4.9230	1.0854	1.0849	3.5164	5.1846
C5	2.8240	3.0754	1.3320	4.1243		2.9405	2.1214	4.7693	4.6473	1.0852	1.0849
H6	2.4728	1.0859	2.9291	2.1271	2.9405		3.8696	2.4742	3.0976	2.5015	3.8872
H7	2.4319	3.7615	1.0843	4.9230	2.1214	3.8696		5.8140	5.2122	3.0977	2.4599
H8	3.7824	2.1021	4.8044	1.0854	4.7693	2.4742	5.8140		1.8531	3.9988	5.7731
H9	2.9619	2.1181	4.3279	1.0849	4.6473	3.0976	5.2122	1.8531		4.1308	5.7125
H10	3.0524	2.6742	2.1253	3.5164	1.0852	2.5015	3.0977	3.9988	4.1308		1.8504
H11	3.8124	4.1384	2.0989	5.1846	1.0849	3.8872	2.4599	5.7731	5.7125	1.8504

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	122.817	S1	C2	H6	114.097
S1	C3	C5	126.455	S1	C3	H7	111.085
C2	S1	C3	100.756	C2	C4	H8	120.560
C2	C4	H9	122.169	C3	C5	H10	122.778
C3	C5	H11	120.207	C4	C2	H6	122.982
C5	C3	H7	122.460	H8	C4	H9	117.267
H10	C5	H11	117.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.336
2	C	-0.404
3	C	-0.405
4	C	-0.303
5	C	-0.320
6	H	0.198
7	H	0.200
8	H	0.173
9	H	0.182
10	H	0.171
11	H	0.171

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

	x	y	z	Total
	-0.104	1.535	0.259	1.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.736	1.779	-0.877
y	1.779	-37.741	1.095
z	-0.877	1.095	-39.999

Traceless
	x	y	z
x	7.133	1.779	-0.877
y	1.779	-1.873	1.095
z	-0.877	1.095	-5.260

Polar
3z²-r²	-10.520
x²-y²	6.004
xy	1.779
xz	-0.877
yz	1.095

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

	x	y	z
x	11.922	0.195	-0.905
y	0.195	8.784	0.249
z	-0.905	0.249	4.662

<r²> (average value of r²) Å²

<r²>	168.107
(<r²>)^1/2	12.966

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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