CCCBDB calculation results Page

using model chemistry: TPSSh/cc-pVDZ

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 TPSSh/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at TPSSh/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-554.214662
Energy at 298.15K	-554.220064
HF Energy	-554.214662
Nuclear repulsion energy	200.729520

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 TPSSh/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3158	7.42
2	A	3245	3156	5.35
3	A	3177	3090	4.52
4	A	3162	3075	5.76
5	A	3150	3064	2.13
6	A	3144	3057	2.78
7	A	1654	1609	48.13
8	A	1645	1599	29.58
9	A	1411	1372	4.52
10	A	1407	1369	7.14
11	A	1292	1256	1.96
12	A	1274	1239	11.17
13	A	1047	1018	10.73
14	A	1018	990	12.41
15	A	991	964	23.22
16	A	978	951	34.83
17	A	914	889	24.59
18	A	878	853	32.34
19	A	735	715	15.95
20	A	689	670	5.43
21	A	616	599	12.35
22	A	598	581	12.02
23	A	458	445	0.44
24	A	356	346	0.52
25	A	211	205	0.74
26	A	149	145	4.11
27	A	90	88	0.97

Unscaled Zero Point Vibrational Energy (zpe) 18769.1 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 18251.0 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 TPSSh/cc-pVDZ

A	B	C
0.26653	0.09009	0.06961

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.026	-0.965	0.007
C2	1.085	0.417	0.329
C3	-1.578	-0.219	-0.011
C4	2.312	0.533	-0.197
C5	-1.883	1.081	-0.136
H6	0.697	1.132	1.062
H7	-2.360	-0.977	0.101
H8	2.973	1.343	0.122
H9	2.697	-0.175	-0.934
H10	-1.123	1.853	-0.278
H11	-2.927	1.399	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7702	1.7696	2.7404	2.8018	2.4415	2.3884	3.7444	2.9398	3.0563	3.7847
C2	1.7702		2.7594	1.3399	3.0769	1.0956	3.7236	2.1128	2.1318	2.7034	4.1532
C3	1.7696	2.7594		3.9671	1.3410	2.8555	1.0944	4.8138	4.3744	2.1379	2.1088
C4	2.7404	1.3399	3.9671		4.2314	2.1336	4.9193	1.0928	1.0927	3.6816	5.3115
C5	2.8018	3.0769	1.3410	4.2314		2.8447	2.1254	4.8699	4.8160	1.0921	1.0923
H6	2.4415	1.0956	2.8555	2.1336	2.8447		3.8365	2.4713	3.1138	2.3720	3.8151
H7	2.3884	3.7236	1.0944	4.9193	2.1254	3.8365		5.8158	5.2240	3.1110	2.4512
H8	3.7444	2.1128	4.8138	1.0928	4.8699	2.4713	5.8158		1.8701	4.1475	5.9046
H9	2.9398	2.1318	4.3744	1.0927	4.8160	3.1138	5.2240	1.8701		4.3752	5.8999
H10	3.0563	2.7034	2.1379	3.6816	1.0921	2.3720	3.1110	4.1475	4.3752		1.8681
H11	3.7847	4.1532	2.1088	5.3115	1.0923	3.8151	2.4512	5.9046	5.8999	1.8681

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	122.964	S1	C2	H6	114.804
S1	C3	C5	127.979	S1	C3	H7	110.799
C2	S1	C3	102.440	C2	C4	H8	120.233
C2	C4	H9	122.085	C3	C5	H10	122.636
C3	C5	H11	119.798	C4	C2	H6	122.030
C5	C3	H7	121.222	H8	C4	H9	117.672
H10	C5	H11	117.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.062
2	C	-0.180
3	C	-0.164
4	C	0.004
5	C	-0.016
6	H	0.056
7	H	0.054
8	H	0.048
9	H	0.046
10	H	0.045
11	H	0.044

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

	x	y	z	Total
	-0.078	0.883	0.199	0.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.759	-0.076	-0.700
y	-0.076	9.274	0.298
z	-0.700	0.298	4.819

<r²> (average value of r²) Å²

<r²>	167.804
(<r²>)^1/2	12.954

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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