CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-553.781074
Energy at 298.15K	-553.786518
HF Energy	-553.781074
Nuclear repulsion energy	198.983001

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3150	6.90
2	A	3290	3148	9.16
3	A	3249	3108	3.85
4	A	3231	3091	4.74
5	A	3195	3056	0.81
6	A	3194	3056	1.21
7	A	1700	1626	37.94
8	A	1691	1618	32.55
9	A	1461	1397	3.89
10	A	1458	1394	7.80
11	A	1333	1275	3.41
12	A	1321	1264	14.62
13	A	1084	1037	15.92
14	A	1062	1016	11.58
15	A	1024	980	24.24
16	A	1011	967	47.13
17	A	987	944	48.14
18	A	961	919	62.50
19	A	713	682	16.40
20	A	671	642	1.77
21	A	640	612	21.04
22	A	623	596	16.35
23	A	457	437	0.69
24	A	373	357	0.80
25	A	211	202	1.05
26	A	140	134	3.88
27	A	81	77	1.68

Unscaled Zero Point Vibrational Energy (zpe) 19226.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18392.5 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 HSEh1PBE/6-31G

A	B	C
0.24856	0.09069	0.06914

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-1.008	-0.008
C2	1.109	0.390	0.373
C3	-1.609	-0.182	-0.006
C4	2.296	0.559	-0.209
C5	-1.833	1.126	-0.138
H6	0.740	1.034	1.167
H7	-2.410	-0.901	0.124
H8	2.960	1.355	0.115
H9	2.646	-0.084	-1.009
H10	-1.037	1.845	-0.299
H11	-2.847	1.512	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8177	1.8179	2.7779	2.8230	2.4653	2.4268	3.7807	2.9664	3.0531	3.8110
C2	1.8177		2.8030	1.3326	3.0759	1.0864	3.7568	2.1033	2.1207	2.6788	4.1390
C3	1.8179	2.8030		3.9793	1.3334	2.8931	1.0847	4.8218	4.3724	2.1264	2.1003
C4	2.7779	1.3326	3.9793		4.1683	2.1299	4.9385	1.0856	1.0849	3.5733	5.2311
C5	2.8230	3.0759	1.3334	4.1683		2.8869	2.1237	4.8056	4.7209	1.0851	1.0852
H6	2.4653	1.0864	2.8931	2.1299	2.8869		3.8412	2.4774	3.1008	2.4424	3.8338
H7	2.4268	3.7568	1.0847	4.9385	2.1237	3.8412		5.8248	5.2455	3.0995	2.4628
H8	3.7807	2.1033	4.8218	1.0856	4.8056	2.4774	5.8248		1.8525	4.0484	5.8129
H9	2.9664	2.1207	4.3724	1.0849	4.7209	3.1008	5.2455	1.8525		4.2179	5.7918
H10	3.0531	2.6788	2.1264	3.5733	1.0851	2.4424	3.0995	4.0484	4.2179		1.8508
H11	3.8110	4.1390	2.1003	5.2311	1.0852	3.8338	2.4628	5.8129	5.7918	1.8508

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	122.981	S1	C2	H6	113.799
S1	C3	C5	126.548	S1	C3	H7	110.920
C2	S1	C3	100.887	C2	C4	H8	120.529
C2	C4	H9	122.287	C3	C5	H10	122.766
C3	C5	H11	120.199	C4	C2	H6	123.092
C5	C3	H7	122.532	H8	C4	H9	117.181
H10	C5	H11	117.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.366
2	C	-0.418
3	C	-0.420
4	C	-0.307
5	C	-0.323
6	H	0.201
7	H	0.201
8	H	0.174
9	H	0.181
10	H	0.174
11	H	0.172

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

	x	y	z	Total
	-0.128	1.421	0.254	1.449
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.933	1.668	-0.933
y	1.668	-37.574	1.094
z	-0.933	1.094	-40.306

Traceless
	x	y	z
x	7.007	1.668	-0.933
y	1.668	-1.454	1.094
z	-0.933	1.094	-5.553

Polar
3z²-r²	-11.106
x²-y²	5.641
xy	1.668
xz	-0.933
yz	1.094

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

	x	y	z
x	12.350	0.109	-0.864
y	0.109	8.802	0.248
z	-0.864	0.248	4.539

<r²> (average value of r²) Å²

<r²>	168.832
(<r²>)^1/2	12.994

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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