CCCBDB calculation results Page

using model chemistry: TPSSh/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.225710
Energy at 298.15K	-554.231140
HF Energy	-554.225710
Nuclear repulsion energy	200.807466

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3139	9.13
2	A	3243	3137	6.48
3	A	3181	3077	3.95
4	A	3166	3063	5.45
5	A	3151	3048	2.41
6	A	3145	3043	3.35
7	A	1645	1591	54.68
8	A	1635	1582	40.44
9	A	1420	1374	5.43
10	A	1417	1370	8.85
11	A	1297	1254	2.03
12	A	1279	1237	8.90
13	A	1049	1015	10.63
14	A	1020	987	9.35
15	A	987	955	25.65
16	A	976	944	36.93
17	A	931	901	28.35
18	A	897	868	39.20
19	A	734	710	18.13
20	A	689	667	5.56
21	A	618	598	13.91
22	A	601	581	15.99
23	A	457	442	0.44
24	A	358	346	0.59
25	A	214	207	0.80
26	A	150	145	4.09
27	A	88	85	1.06

Unscaled Zero Point Vibrational Energy (zpe) 18796.9 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 18182.3 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/aug-cc-pVDZ

A	B	C
0.26568	0.09034	0.06969

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.026	-0.967	0.009
C2	1.084	0.416	0.329
C3	-1.578	-0.219	-0.015
C4	2.310	0.533	-0.199
C5	-1.878	1.084	-0.132
H6	0.695	1.129	1.060
H7	-2.361	-0.974	0.081
H8	2.969	1.344	0.116
H9	2.695	-0.172	-0.935
H10	-1.120	1.855	-0.260
H11	-2.920	1.403	-0.108

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7706	1.7694	2.7413	2.8015	2.4382	2.3872	3.7436	2.9408	3.0576	3.7824
C2	1.7706		2.7577	1.3403	3.0709	1.0928	3.7224	2.1119	2.1304	2.6970	4.1465
C3	1.7694	2.7577		3.9643	1.3416	2.8526	1.0919	4.8094	4.3706	2.1380	2.1072
C4	2.7413	1.3403	3.9643		4.2248	2.1327	4.9160	1.0904	1.0900	3.6763	5.3026
C5	2.8015	3.0709	1.3416	4.2248		2.8361	2.1239	4.8603	4.8096	1.0895	1.0899
H6	2.4382	1.0928	2.8526	2.1327	2.8361		3.8360	2.4718	3.1102	2.3588	3.8086
H7	2.3872	3.7224	1.0919	4.9160	2.1239	3.8360		5.8117	5.2185	3.1080	2.4491
H8	3.7436	2.1119	4.8094	1.0904	4.8603	2.4718	5.8117		1.8647	4.1376	5.8932
H9	2.9408	2.1304	4.3706	1.0900	4.8096	3.1102	5.2185	1.8647		4.3721	5.8898
H10	3.0576	2.6970	2.1380	3.6763	1.0895	2.3588	3.1080	4.1376	4.3721		1.8622
H11	3.7824	4.1465	2.1072	5.3026	1.0899	3.8086	2.4491	5.8932	5.8898	1.8622

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	122.984	S1	C2	H6	114.683
S1	C3	C5	127.921	S1	C3	H7	110.854
C2	S1	C3	102.342	C2	C4	H8	120.298
C2	C4	H9	122.137	C3	C5	H10	122.814
C3	C5	H11	119.781	C4	C2	H6	122.133
C5	C3	H7	121.225	H8	C4	H9	117.558
H10	C5	H11	117.403

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.240
2	C	0.698
3	C	0.722
4	C	0.485
5	C	0.405
6	H	-0.531
7	H	-0.529
8	H	-0.348
9	H	-0.352
10	H	-0.416
11	H	-0.375

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

	x	y	z	Total
	-0.064	0.923	0.151	0.938
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	15.345	-0.263	-0.440
y	-0.263	10.952	0.025
z	-0.440	0.025	7.818

<r²> (average value of r²) Å²

<r²>	168.017
(<r²>)^1/2	12.962

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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