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	-553.671268
Energy at 298.15K	-553.676646
HF Energy	-553.528277
Nuclear repulsion energy	197.663591

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	3282	3282	11.25
2	A	3281	3281	9.78
3	A	3241	3241	5.75
4	A	3226	3226	6.04
5	A	3189	3189	1.85
6	A	3186	3186	2.60
7	A	1675	1675	27.48
8	A	1667	1667	25.10
9	A	1472	1472	4.08
10	A	1468	1468	8.95
11	A	1340	1340	3.91
12	A	1331	1331	20.09
13	A	1089	1089	12.92
14	A	1069	1069	9.53
15	A	1022	1022	26.41
16	A	1011	1011	54.27
17	A	980	980	31.36
18	A	953	953	44.53
19	A	694	694	14.73
20	A	653	653	0.92
21	A	632	632	19.83
22	A	613	613	13.63
23	A	448	448	0.52
24	A	371	371	0.73
25	A	206	206	1.05
26	A	130	130	3.37
27	A	78	78	1.72

Unscaled Zero Point Vibrational Energy (zpe) 19153.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19153.2 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
0.23900	0.09044	0.06863

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	0.006	-1.027	-0.011
C2	1.127	0.368	0.404
C3	-1.619	-0.168	-0.015
C4	2.287	0.581	-0.229
C5	-1.824	1.151	-0.131
H6	0.797	0.963	1.250
H7	-2.431	-0.877	0.094
H8	2.964	1.361	0.104
H9	2.599	-0.014	-1.081
H10	-1.016	1.862	-0.266
H11	-2.832	1.552	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8372	1.8376	2.7998	2.8474	2.4849	2.4439	3.8042	2.9827	3.0750	3.8358
C2	1.8372		2.8284	1.3390	3.0997	1.0855	3.7823	2.1104	2.1257	2.6968	4.1631
C3	1.8376	2.8284		3.9824	1.3398	2.9516	1.0843	4.8326	4.3526	2.1320	2.1066
C4	2.7998	1.3390	3.9824		4.1516	2.1344	4.9491	1.0857	1.0847	3.5428	5.2119
C5	2.8474	3.0997	1.3398	4.1516		2.9684	2.1292	4.7986	4.6712	1.0846	1.0852
H6	2.4849	1.0855	2.9516	2.1344	2.9684		3.8909	2.4842	3.1042	2.5282	3.9171
H7	2.4439	3.7823	1.0843	4.9491	2.1292	3.8909		5.8414	5.2372	3.1041	2.4698
H8	3.8042	2.1104	4.8326	1.0857	4.7986	2.4842	5.8414		1.8518	4.0284	5.8030
H9	2.9827	2.1257	4.3526	1.0847	4.6712	3.1042	5.2372	1.8518		4.1531	5.7362
H10	3.0750	2.6968	2.1320	3.5428	1.0846	2.5282	3.1041	4.0284	4.1531		1.8497
H11	3.8358	4.1631	2.1066	5.2119	1.0852	3.9171	2.4698	5.8030	5.7362	1.8497

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	122.869	S1	C2	H6	113.986
S1	C3	C5	126.598	S1	C3	H7	110.872
C2	S1	C3	100.649	C2	C4	H8	120.640
C2	C4	H9	122.228	C3	C5	H10	122.789
C3	C5	H11	120.254	C4	C2	H6	123.029
C5	C3	H7	122.530	H8	C4	H9	117.129
H10	C5	H11	116.955

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.321
2	C	-0.366
3	C	-0.366
4	C	-0.259
5	C	-0.276
6	H	0.173
7	H	0.171
8	H	0.149
9	H	0.157
10	H	0.149
11	H	0.147

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

	x	y	z	Total
	-0.085	1.456	0.258	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.653	1.691	-0.771
y	1.691	-38.362	1.031
z	-0.771	1.031	-40.442

Traceless
	x	y	z
x	6.749	1.691	-0.771
y	1.691	-1.815	1.031
z	-0.771	1.031	-4.935

Polar
3z²-r²	-9.869
x²-y²	5.709
xy	1.691
xz	-0.771
yz	1.031

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

	x	y	z
x	12.031	0.223	-0.858
y	0.223	8.780	0.280
z	-0.858	0.280	4.635

<r²> (average value of r²) Å²

<r²>	170.526
(<r²>)^1/2	13.059

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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)