CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-554.232238
Energy at 298.15K	-554.237673
HF Energy	-554.232238
Nuclear repulsion energy	201.282033

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3118	11.92
2	A	3224	3115	9.48
3	A	3165	3059	6.63
4	A	3154	3047	8.76
5	A	3141	3035	2.77
6	A	3136	3030	4.63
7	A	1660	1604	40.38
8	A	1650	1595	32.86
9	A	1430	1382	5.41
10	A	1426	1378	7.38
11	A	1316	1272	2.01
12	A	1305	1261	9.92
13	A	1067	1031	10.72
14	A	1043	1008	11.59
15	A	999	966	29.40
16	A	985	952	37.09
17	A	927	896	38.41
18	A	888	858	45.01
19	A	727	703	14.33
20	A	678	655	4.98
21	A	628	607	19.50
22	A	602	582	16.73
23	A	462	446	0.55
24	A	369	357	0.44
25	A	218	211	1.14
26	A	148	143	4.77
27	A	91	88	1.62

Unscaled Zero Point Vibrational Energy (zpe) 18833.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18199.1 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 B3LYPultrafine/6-311G*

A	B	C
0.25873	0.09178	0.07064

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.017	-0.979	-0.002
C2	1.098	0.375	0.374
C3	-1.574	-0.196	-0.017
C4	2.275	0.554	-0.219
C5	-1.845	1.103	-0.132
H6	0.765	1.006	1.193
H7	-2.369	-0.929	0.088
H8	2.953	1.330	0.123
H9	2.608	-0.065	-1.045
H10	-1.075	1.853	-0.266
H11	-2.872	1.449	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7728	1.7727	2.7387	2.7955	2.4351	2.3873	3.7374	2.9396	3.0462	3.7751
C2	1.7728		2.7602	1.3305	3.0739	1.0868	3.7147	2.1013	2.1183	2.7050	4.1406
C3	1.7727	2.7602		3.9271	1.3315	2.8954	1.0861	4.7790	4.3087	2.1236	2.0977
C4	2.7387	1.3305	3.9271		4.1580	2.1165	4.8848	1.0851	1.0846	3.5934	5.2264
C5	2.7955	3.0739	1.3315	4.1580		2.9292	2.1092	4.8100	4.6936	1.0840	1.0845
H6	2.4351	1.0868	2.8954	2.1165	2.9292		3.8455	2.4566	3.0909	2.4967	3.8862
H7	2.3873	3.7147	1.0861	4.8848	2.1092	3.8455		5.7810	5.1768	3.0885	2.4385
H8	3.7374	2.1013	4.7790	1.0851	4.8100	2.4566	5.7810		1.8517	4.0797	5.8304
H9	2.9396	2.1183	4.3087	1.0846	4.6936	3.0909	5.1768	1.8517		4.2246	5.7637
H10	3.0462	2.7050	2.1236	3.5934	1.0840	2.4967	3.0885	4.0797	4.2246		1.8498
H11	3.7751	4.1406	2.0977	5.2264	1.0845	3.8862	2.4385	5.8304	5.7637	1.8498

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	123.270	S1	C2	H6	114.632
S1	C3	C5	127.889	S1	C3	H7	110.955
C2	S1	C3	102.250	C2	C4	H8	120.556
C2	C4	H9	122.263	C3	C5	H10	122.750
C3	C5	H11	120.166	C4	C2	H6	121.898
C5	C3	H7	121.156	H8	C4	H9	117.176
H10	C5	H11	117.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.221
2	C	-0.373
3	C	-0.358
4	C	-0.399
5	C	-0.426
6	H	0.236
7	H	0.232
8	H	0.214
9	H	0.222
10	H	0.218
11	H	0.213

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

	x	y	z	Total
	-0.032	1.022	0.208	1.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.224	1.725	-0.801
y	1.725	-37.897	1.167
z	-0.801	1.167	-40.906

Traceless
	x	y	z
x	6.178	1.725	-0.801
y	1.725	-0.832	1.167
z	-0.801	1.167	-5.346

Polar
3z²-r²	-10.692
x²-y²	4.673
xy	1.725
xz	-0.801
yz	1.167

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

	x	y	z
x	13.315	-0.049	-0.739
y	-0.049	9.612	0.222
z	-0.739	0.222	5.361

<r²> (average value of r²) Å²

<r²>	166.620
(<r²>)^1/2	12.908

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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