CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-551.410088
Energy at 298.15K	-551.415730
HF Energy	-551.410088
Nuclear repulsion energy	203.169378

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3139	7.67
2	A	3280	3138	3.50
3	A	3215	3076	3.19
4	A	3198	3060	3.10
5	A	3191	3053	0.50
6	A	3185	3047	1.37
7	A	1685	1612	30.90
8	A	1677	1604	23.45
9	A	1480	1416	5.50
10	A	1476	1412	4.64
11	A	1350	1291	1.68
12	A	1338	1280	6.29
13	A	1109	1061	11.91
14	A	1084	1037	10.43
15	A	1038	993	24.88
16	A	1020	975	29.36
17	A	987	944	57.10
18	A	956	915	70.48
19	A	756	723	9.95
20	A	714	683	2.43
21	A	653	625	20.85
22	A	632	604	17.34
23	A	482	462	0.75
24	A	387	371	0.68
25	A	245	235	1.17
26	A	158	151	4.71
27	A	88	84	1.61

Unscaled Zero Point Vibrational Energy (zpe) 19331.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18494.4 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 B1B95/3-21G

A	B	C
0.25708	0.09559	0.07262

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.007	-0.985	-0.004
C2	1.062	0.367	0.370
C3	-1.557	-0.190	-0.015
C4	2.245	0.549	-0.208
C5	-1.781	1.116	-0.134
H6	0.708	1.014	1.167
H7	-2.376	-0.891	0.098
H8	2.909	1.337	0.125
H9	2.591	-0.083	-1.016
H10	-0.978	1.827	-0.284
H11	-2.789	1.507	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7552	1.7543	2.7211	2.7616	2.4204	2.3872	3.7192	2.9180	2.9924	3.7466
C2	1.7552		2.7048	1.3294	2.9822	1.0859	3.6711	2.1010	2.1123	2.5920	4.0433
C3	1.7543	2.7048		3.8781	1.3304	2.8239	1.0843	4.7221	4.2684	2.1156	2.0989
C4	2.7211	1.3294	3.8781		4.0663	2.1142	4.8503	1.0829	1.0828	3.4681	5.1261
C5	2.7616	2.9822	1.3304	4.0663		2.8096	2.1065	4.7022	4.6182	1.0828	1.0824
H6	2.4204	1.0859	2.8239	2.1142	2.8096		3.7793	2.4573	3.0848	2.3682	3.7513
H7	2.3872	3.6711	1.0843	4.8503	2.1065	3.7793		5.7361	5.1543	3.0805	2.4414
H8	3.7192	2.1010	4.7221	1.0829	4.7022	2.4573	5.7361		1.8492	3.9392	5.7055
H9	2.9180	2.1123	4.2684	1.0828	4.6182	3.0848	5.1543	1.8492		4.1135	5.6850
H10	2.9924	2.5920	2.1156	3.4681	1.0828	2.3682	3.0805	3.9392	4.1135		1.8489
H11	3.7466	4.0433	2.0989	5.1261	1.0824	3.7513	2.4414	5.7055	5.6850	1.8489

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	123.214	S1	C2	H6	114.790
S1	C3	C5	126.534	S1	C3	H7	112.327
C2	S1	C3	100.830	C2	C4	H8	120.808
C2	C4	H9	121.921	C3	C5	H10	122.158
C3	C5	H11	120.552	C4	C2	H6	121.856
C5	C3	H7	121.138	H8	C4	H9	117.267
H10	C5	H11	117.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.329
2	C	-0.433
3	C	-0.440
4	C	-0.409
5	C	-0.421
6	H	0.244
7	H	0.244
8	H	0.222
9	H	0.226
10	H	0.219
11	H	0.220

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

	x	y	z	Total
	-0.025	1.083	0.228	1.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.265	1.615	-0.942
y	1.615	-36.999	1.205
z	-0.942	1.205	-40.336

Traceless
	x	y	z
x	6.402	1.615	-0.942
y	1.615	-0.699	1.205
z	-0.942	1.205	-5.704

Polar
3z²-r²	-11.408
x²-y²	4.734
xy	1.615
xz	-0.942
yz	1.205

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

	x	y	z
x	11.811	0.117	-0.865
y	0.117	8.345	0.277
z	-0.865	0.277	4.156

<r²> (average value of r²) Å²

<r²>	162.211
(<r²>)^1/2	12.736

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

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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