CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-551.354863
Energy at 298.15K	-551.360213
HF Energy	-551.354863
Nuclear repulsion energy	198.414006

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3134	8.09
2	A	3247	3133	3.70
3	A	3216	3104	2.64
4	A	3204	3092	3.25
5	A	3164	3053	0.73
6	A	3161	3050	1.28
7	A	1679	1620	28.44
8	A	1672	1613	27.60
9	A	1474	1422	3.63
10	A	1470	1418	8.76
11	A	1327	1281	4.22
12	A	1317	1270	22.48
13	A	1087	1048	11.68
14	A	1068	1031	9.27
15	A	1017	982	23.63
16	A	1005	970	40.25
17	A	987	952	45.85
18	A	957	924	53.48
19	A	677	653	16.34
20	A	638	616	5.00
21	A	626	604	20.82
22	A	608	587	14.31
23	A	442	427	0.69
24	A	371	358	0.81
25	A	207	200	0.96
26	A	133	128	3.50
27	A	69	66	1.79

Unscaled Zero Point Vibrational Energy (zpe) 19034.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18366.4 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 B3LYPultrafine/3-21G

A	B	C
0.23835	0.09189	0.06962

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.002	-1.028	-0.012
C2	1.128	0.361	0.421
C3	-1.620	-0.158	-0.017
C4	2.260	0.577	-0.239
C5	-1.793	1.154	-0.131
H6	0.820	0.935	1.288
H7	-2.440	-0.858	0.089
H8	2.957	1.343	0.087
H9	2.535	-0.004	-1.112
H10	-0.964	1.839	-0.263
H11	-2.790	1.582	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8400	1.8407	2.7793	2.8276	2.4921	2.4503	3.7897	2.9449	3.0351	3.8229
C2	1.8400		2.8315	1.3275	3.0773	1.0843	3.7859	2.1023	2.1123	2.6510	4.1374
C3	1.8407	2.8315		3.9556	1.3278	2.9753	1.0834	4.8183	4.2997	2.1164	2.0986
C4	2.7793	1.3275	3.9556		4.0956	2.1291	4.9255	1.0857	1.0844	3.4619	5.1507
C5	2.8276	3.0773	1.3278	4.0956		2.9817	2.1246	4.7591	4.5863	1.0843	1.0851
H6	2.4921	1.0843	2.9753	2.1291	2.9817		3.9092	2.4854	3.0956	2.5306	3.9223
H7	2.4503	3.7859	1.0834	4.9255	2.1246	3.9092		5.8289	5.1887	3.0949	2.4729
H8	3.7897	2.1023	4.8183	1.0857	4.7591	2.4854	5.8289		1.8521	3.9672	5.7549
H9	2.9449	2.1123	4.2997	1.0844	4.5863	3.0956	5.1887	1.8521		4.0440	5.6466
H10	3.0351	2.6510	2.1164	3.4619	1.0843	2.5306	3.0949	3.9672	4.0440		1.8510
H11	3.8229	4.1374	2.0986	5.1507	1.0851	3.9223	2.4729	5.7549	5.6466	1.8510

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	121.834	S1	C2	H6	114.417
S1	C3	C5	125.571	S1	C3	H7	111.194
C2	S1	C3	100.580	C2	C4	H8	120.859
C2	C4	H9	121.953	C3	C5	H10	122.344
C3	C5	H11	120.520	C4	C2	H6	123.637
C5	C3	H7	123.235	H8	C4	H9	117.185
H10	C5	H11	117.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.413
2	C	-0.488
3	C	-0.489
4	C	-0.350
5	C	-0.367
6	H	0.230
7	H	0.229
8	H	0.205
9	H	0.211
10	H	0.204
11	H	0.202

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

	x	y	z	Total
	-0.004	1.446	0.258	1.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.336	1.750	-0.906
y	1.750	-37.974	1.105
z	-0.906	1.105	-40.250

Traceless
	x	y	z
x	6.776	1.750	-0.906
y	1.750	-1.681	1.105
z	-0.906	1.105	-5.094

Polar
3z²-r²	-10.189
x²-y²	5.638
xy	1.750
xz	-0.906
yz	1.105

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

	x	y	z
x	11.701	0.276	-0.862
y	0.276	8.361	0.309
z	-0.862	0.309	4.187

<r²> (average value of r²) Å²

<r²>	168.475
(<r²>)^1/2	12.980

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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