CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G

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 PBE1PBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-551.117887
Energy at 298.15K	-551.123494
HF Energy	-551.117887
Nuclear repulsion energy	202.701075

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3143	5.60
2	A	3271	3142	3.28
3	A	3203	3077	2.89
4	A	3190	3064	3.05
5	A	3182	3056	0.50
6	A	3177	3051	0.89
7	A	1681	1615	31.45
8	A	1671	1605	24.46
9	A	1475	1416	3.49
10	A	1473	1415	6.95
11	A	1348	1295	1.36
12	A	1338	1285	6.12
13	A	1108	1064	11.42
14	A	1083	1040	12.32
15	A	1032	991	24.04
16	A	1017	976	33.68
17	A	982	943	58.98
18	A	952	914	71.76
19	A	757	727	9.14
20	A	710	682	2.51
21	A	651	625	21.49
22	A	630	605	18.32
23	A	480	461	0.81
24	A	386	371	0.67
25	A	234	224	1.12
26	A	157	151	4.80
27	A	84	81	1.67

Unscaled Zero Point Vibrational Energy (zpe) 19271.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18508.1 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 PBE1PBE/3-21G

A	B	C
0.25853	0.09453	0.07211

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.010	-0.980	-0.002
C2	1.068	0.373	0.368
C3	-1.560	-0.196	-0.016
C4	2.256	0.547	-0.210
C5	-1.799	1.111	-0.134
H6	0.717	1.025	1.166
H7	-2.375	-0.907	0.094
H8	2.924	1.335	0.122
H9	2.600	-0.092	-1.018
H10	-1.002	1.833	-0.281
H11	-2.815	1.489	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7569	1.7557	2.7235	2.7682	2.4262	2.3887	3.7241	2.9199	3.0030	3.7540
C2	1.7569		2.7163	1.3325	3.0026	1.0885	3.6837	2.1055	2.1172	2.6152	4.0675
C3	1.7557	2.7163		3.8925	1.3333	2.8416	1.0874	4.7408	4.2801	2.1208	2.1028
C4	2.7235	1.3325	3.8925		4.0945	2.1186	4.8635	1.0856	1.0856	3.5035	5.1591
C5	2.7682	3.0026	1.3333	4.0945		2.8334	2.1109	4.7356	4.6447	1.0854	1.0851
H6	2.4262	1.0885	2.8416	2.1186	2.8334		3.8011	2.4611	3.0917	2.3881	3.7809
H7	2.3887	3.6837	1.0874	4.8635	2.1109	3.8011		5.7547	5.1624	3.0878	2.4442
H8	3.7241	2.1055	4.7408	1.0856	4.7356	2.4611	5.7547		1.8548	3.9786	5.7461
H9	2.9199	2.1172	4.2801	1.0856	4.6447	3.0917	5.1624	1.8548		4.1497	5.7151
H10	3.0030	2.6152	2.1208	3.5035	1.0854	2.3881	3.0878	3.9786	4.1497		1.8542
H11	3.7540	4.0675	2.1028	5.1591	1.0851	3.7809	2.4442	5.7461	5.7151	1.8542

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	123.080	S1	C2	H6	114.974
S1	C3	C5	126.772	S1	C3	H7	112.173
C2	S1	C3	101.304	C2	C4	H8	120.749
C2	C4	H9	121.892	C3	C5	H10	122.193
C3	C5	H11	120.445	C4	C2	H6	121.787
C5	C3	H7	121.054	H8	C4	H9	117.356
H10	C5	H11	117.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.339
2	C	-0.445
3	C	-0.451
4	C	-0.426
5	C	-0.439
6	H	0.253
7	H	0.252
8	H	0.230
9	H	0.234
10	H	0.227
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
	-0.021	1.100	0.233	1.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.291	1.656	-0.954
y	1.656	-37.097	1.252
z	-0.954	1.252	-40.550

Traceless
	x	y	z
x	6.532	1.656	-0.954
y	1.656	-0.677	1.252
z	-0.954	1.252	-5.856

Polar
3z²-r²	-11.712
x²-y²	4.806
xy	1.656
xz	-0.954
yz	1.252

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

	x	y	z
x	11.922	0.097	-0.861
y	0.097	8.355	0.277
z	-0.861	0.277	4.159

<r²> (average value of r²) Å²

<r²>	163.260
(<r²>)^1/2	12.777

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: PBE1PBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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