CCCBDB calculation results Page

using model chemistry: B2PLYP/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-553.904904
Energy at 298.15K	-553.910388
HF Energy	-553.670390
Nuclear repulsion energy	201.917491

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3260	7.21
2	A	3257	3257	5.82
3	A	3193	3193	5.43
4	A	3179	3179	7.08
5	A	3167	3167	1.13
6	A	3161	3161	2.22
7	A	1652	1652	34.29
8	A	1642	1642	30.58
9	A	1430	1430	4.44
10	A	1426	1426	7.53
11	A	1313	1313	2.15
12	A	1305	1305	9.65
13	A	1066	1066	8.42
14	A	1041	1041	14.93
15	A	1004	1004	27.91
16	A	991	991	36.63
17	A	932	932	32.80
18	A	890	890	40.15
19	A	742	742	11.87
20	A	695	695	5.18
21	A	635	635	17.54
22	A	606	606	14.85
23	A	461	461	0.50
24	A	372	372	0.42
25	A	224	224	1.28
26	A	147	147	4.53
27	A	91	91	1.58

Unscaled Zero Point Vibrational Energy (zpe) 18939.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18939.0 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 B2PLYP/6-311G**

A	B	C
0.25387	0.09388	0.07166

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-0.988	-0.003
C2	1.084	0.360	0.387
C3	-1.564	-0.189	-0.023
C4	2.252	0.562	-0.226
C5	-1.808	1.120	-0.129
H6	0.762	0.973	1.223
H7	-2.374	-0.904	0.070
H8	2.926	1.336	0.121
H9	2.567	-0.040	-1.069
H10	-1.018	1.849	-0.250
H11	-2.828	1.483	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7669	1.7668	2.7338	2.7875	2.4321	2.3879	3.7301	2.9269	3.0285	3.7652
C2	1.7669		2.7356	1.3341	3.0347	1.0856	3.6958	2.1012	2.1164	2.6535	4.0992
C3	1.7668	2.7356		3.8945	1.3353	2.8835	1.0846	4.7439	4.2640	2.1222	2.0969
C4	2.7338	1.3341	3.8945		4.0995	2.1184	4.8618	1.0834	1.0830	3.5140	5.1641
C5	2.7875	3.0347	1.3353	4.0995		2.9079	2.1109	4.7454	4.6229	1.0825	1.0827
H6	2.4321	1.0856	2.8835	2.1184	2.9079		3.8329	2.4551	3.0883	2.4708	3.8606
H7	2.3879	3.6958	1.0846	4.8618	2.1109	3.8329		5.7541	5.1436	3.0859	2.4356
H8	3.7301	2.1012	4.7439	1.0834	4.7454	2.4551	5.7541		1.8545	3.9938	5.7597
H9	2.9269	2.1164	4.2640	1.0830	4.6229	3.0883	5.1436	1.8545		4.1340	5.6884
H10	3.0285	2.6535	2.1222	3.5140	1.0825	2.4708	3.0859	3.9938	4.1340		1.8529
H11	3.7652	4.0992	2.0969	5.1641	1.0827	3.8606	2.4356	5.7597	5.6884	1.8529

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	123.061	S1	C2	H6	114.893
S1	C3	C5	127.401	S1	C3	H7	111.496
C2	S1	C3	101.453	C2	C4	H8	120.368
C2	C4	H9	121.881	C3	C5	H10	122.395
C3	C5	H11	119.913	C4	C2	H6	121.869
C5	C3	H7	121.102	H8	C4	H9	117.747
H10	C5	H11	117.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.200
2	C	-0.302
3	C	-0.281
4	C	-0.179
5	C	-0.206
6	H	0.147
7	H	0.141
8	H	0.119
9	H	0.126
10	H	0.118
11	H	0.117

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

	x	y	z	Total
	-0.023	1.022	0.195	1.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.537	1.708	-0.723
y	1.708	-38.161	1.111
z	-0.723	1.111	-40.815

Traceless
	x	y	z
x	5.951	1.708	-0.723
y	1.708	-0.985	1.111
z	-0.723	1.111	-4.966

Polar
3z²-r²	-9.932
x²-y²	4.624
xy	1.708
xz	-0.723
yz	1.111

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

	x	y	z
x	12.902	-0.016	-0.726
y	-0.016	9.592	0.218
z	-0.726	0.218	5.456

<r²> (average value of r²) Å²

<r²>	164.851
(<r²>)^1/2	12.839

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

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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