CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-553.837780
Energy at 298.15K	-553.843266
HF Energy	-553.614563
Nuclear repulsion energy	201.685487

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3299	7.55
2	A	3296	3296	5.64
3	A	3228	3228	5.91
4	A	3216	3216	6.54
5	A	3204	3204	1.14
6	A	3199	3199	1.81
7	A	1681	1681	29.26
8	A	1671	1671	23.63
9	A	1449	1449	4.14
10	A	1445	1445	6.74
11	A	1325	1325	2.57
12	A	1315	1315	10.34
13	A	1077	1077	8.90
14	A	1050	1050	12.08
15	A	1015	1015	23.10
16	A	1000	1000	34.37
17	A	935	935	28.12
18	A	897	897	34.54
19	A	750	750	10.98
20	A	702	702	4.32
21	A	636	636	13.32
22	A	612	612	10.49
23	A	465	465	0.51
24	A	372	372	0.57
25	A	225	225	1.27
26	A	147	147	4.35
27	A	91	91	1.47

Unscaled Zero Point Vibrational Energy (zpe) 19150.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19150.8 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 B2PLYP/6-31G**

A	B	C
0.25782	0.09282	0.07105

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.982	0.002
C2	1.082	0.380	0.367
C3	-1.568	-0.199	-0.022
C4	2.271	0.552	-0.216
C5	-1.830	1.107	-0.131
H6	0.737	1.030	1.164
H7	-2.371	-0.922	0.074
H8	2.936	1.339	0.117
H9	2.614	-0.086	-1.020
H10	-1.052	1.849	-0.254
H11	-2.853	1.458	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7673	1.7672	2.7362	2.7913	2.4331	2.3886	3.7320	2.9318	3.0364	3.7680
C2	1.7673		2.7398	1.3356	3.0421	1.0852	3.7012	2.1027	2.1185	2.6636	4.1071
C3	1.7672	2.7398		3.9166	1.3368	2.8687	1.0844	4.7616	4.3009	2.1246	2.0984
C4	2.7362	1.3356	3.9166		4.1392	2.1180	4.8787	1.0828	1.0826	3.5668	5.2050
C5	2.7913	3.0421	1.3368	4.1392		2.8760	2.1100	4.7783	4.6866	1.0819	1.0821
H6	2.4331	1.0852	2.8687	2.1180	2.8760		3.8285	2.4551	3.0886	2.4250	3.8315
H7	2.3886	3.7012	1.0844	4.8787	2.1100	3.8285		5.7686	5.1711	3.0860	2.4344
H8	3.7320	2.1027	4.7616	1.0828	4.7783	2.4551	5.7686		1.8517	4.0376	5.7952
H9	2.9318	2.1185	4.3009	1.0826	4.6866	3.0886	5.1711	1.8517		4.2153	5.7547
H10	3.0364	2.6636	2.1246	3.5668	1.0819	2.4250	3.0860	4.0376	4.2153		1.8499
H11	3.7680	4.1071	2.0984	5.2050	1.0821	3.8315	2.4344	5.7952	5.7547	1.8499

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	123.124	S1	C2	H6	114.965
S1	C3	C5	127.574	S1	C3	H7	111.525
C2	S1	C3	101.637	C2	C4	H8	120.443
C2	C4	H9	121.998	C3	C5	H10	122.551
C3	C5	H11	119.969	C4	C2	H6	121.731
C5	C3	H7	120.900	H8	C4	H9	117.553
H10	C5	H11	117.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.187
2	C	-0.231
3	C	-0.234
4	C	-0.227
5	C	-0.241
6	H	0.138
7	H	0.136
8	H	0.118
9	H	0.125
10	H	0.115
11	H	0.115

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

	x	y	z	Total
	-0.055	1.066	0.210	1.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.799	1.582	-0.664
y	1.582	-37.384	1.104
z	-0.664	1.104	-40.053

Traceless
	x	y	z
x	5.920	1.582	-0.664
y	1.582	-0.958	1.104
z	-0.664	1.104	-4.962

Polar
3z²-r²	-9.923
x²-y²	4.585
xy	1.582
xz	-0.664
yz	1.104

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

	x	y	z
x	12.337	0.073	-0.776
y	0.073	8.825	0.254
z	-0.776	0.254	4.875

<r²> (average value of r²) Å²

<r²>	165.289
(<r²>)^1/2	12.856

	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: B2PLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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