CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-550.932672
Energy at 298.15K	-550.938052
HF Energy	-550.789758
Nuclear repulsion energy	198.520240

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3273	6.90
2	A	3272	3272	4.19
3	A	3240	3240	3.26
4	A	3228	3228	3.53
5	A	3186	3186	1.00
6	A	3183	3183	1.77
7	A	1676	1676	20.06
8	A	1669	1669	23.12
9	A	1489	1489	3.49
10	A	1485	1485	9.03
11	A	1339	1339	3.01
12	A	1331	1331	25.67
13	A	1098	1098	9.02
14	A	1081	1081	10.03
15	A	1030	1030	26.61
16	A	1018	1018	47.53
17	A	1002	1002	35.80
18	A	968	968	45.57
19	A	682	682	14.85
20	A	646	646	6.43
21	A	630	630	16.67
22	A	612	612	13.84
23	A	439	439	0.60
24	A	376	376	0.72
25	A	212	212	0.98
26	A	132	132	3.21
27	A	66	66	1.75

Unscaled Zero Point Vibrational Energy (zpe) 19182.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19182.1 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 B2PLYP/3-21G

A	B	C
0.22894	0.09422	0.07052

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.009	-1.048	-0.017
C2	1.132	0.322	0.451
C3	-1.612	-0.136	-0.032
C4	2.222	0.600	-0.259
C5	-1.745	1.185	-0.114
H6	0.871	0.834	1.368
H7	-2.453	-0.812	0.036
H8	2.926	1.354	0.074
H9	2.450	0.081	-1.181
H10	-0.893	1.847	-0.205
H11	-2.728	1.642	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8433	1.8439	2.7846	2.8305	2.4972	2.4559	3.7944	2.9462	3.0326	3.8254
C2	1.8433		2.8228	1.3302	3.0565	1.0828	3.7829	2.1043	2.1118	2.6179	4.1158
C3	1.8439	2.8228		3.9101	1.3304	3.0106	1.0819	4.7775	4.2268	2.1159	2.1003
C4	2.7846	1.3302	3.9101		4.0128	2.1279	4.8927	1.0841	1.0828	3.3553	5.0605
C5	2.8305	3.0565	1.3304	4.0128		3.0275	2.1246	4.6785	4.4676	1.0828	1.0834
H6	2.4972	1.0828	3.0106	2.1279	3.0275		3.9413	2.4844	3.0923	2.5713	3.9695
H7	2.4559	3.7829	1.0819	4.8927	2.1246	3.9413		5.7995	5.1306	3.0925	2.4734
H8	3.7944	2.1043	4.7775	1.0841	4.6785	2.4844	5.7995		1.8500	3.8609	5.6639
H9	2.9462	2.1118	4.2268	1.0828	4.4676	3.0923	5.1306	1.8500		3.9045	5.5149
H10	3.0326	2.6179	2.1159	3.3553	1.0828	2.5713	3.0925	3.8609	3.9045		1.8491
H11	3.8254	4.1158	2.1003	5.0605	1.0834	3.9695	2.4734	5.6639	5.5149	1.8491

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	121.837	S1	C2	H6	114.663
S1	C3	C5	125.392	S1	C3	H7	111.476
C2	S1	C3	99.916	C2	C4	H8	120.959
C2	C4	H9	121.796	C3	C5	H10	122.182
C3	C5	H11	120.600	C4	C2	H6	123.414
C5	C3	H7	123.132	H8	C4	H9	117.242
H10	C5	H11	117.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.401
2	C	-0.488
3	C	-0.485
4	C	-0.347
5	C	-0.367
6	H	0.232
7	H	0.230
8	H	0.205
9	H	0.213
10	H	0.204
11	H	0.203

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

	x	y	z	Total
	0.049	1.513	0.247	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.783	1.844	-0.743
y	1.844	-38.575	1.063
z	-0.743	1.063	-40.331

Traceless
	x	y	z
x	6.670	1.844	-0.743
y	1.844	-2.018	1.063
z	-0.743	1.063	-4.652

Polar
3z²-r²	-9.304
x²-y²	5.792
xy	1.844
xz	-0.743
yz	1.063

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

	x	y	z
x	11.129	0.389	-0.809
y	0.389	8.288	0.318
z	-0.809	0.318	4.302

<r²> (average value of r²) Å²

<r²>	167.242
(<r²>)^1/2	12.932

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

using model chemistry: B2PLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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