CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-554.190141
Energy at 298.15K	-554.195575
HF Energy	-554.190141
Nuclear repulsion energy	200.792495

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3131	7.09
2	A	3247	3126	5.57
3	A	3184	3065	3.77
4	A	3172	3054	5.48
5	A	3163	3045	1.15
6	A	3156	3038	1.96
7	A	1658	1596	51.80
8	A	1647	1586	42.08
9	A	1427	1374	6.69
10	A	1422	1369	7.72
11	A	1308	1259	1.67
12	A	1296	1247	8.62
13	A	1061	1022	13.15
14	A	1035	997	9.76
15	A	994	957	27.44
16	A	982	945	36.72
17	A	930	896	39.89
18	A	894	861	48.16
19	A	733	706	16.44
20	A	685	659	5.04
21	A	625	602	17.63
22	A	603	581	17.98
23	A	465	447	0.65
24	A	366	353	0.65
25	A	218	210	0.88
26	A	149	143	4.00
27	A	90	87	1.37

Unscaled Zero Point Vibrational Energy (zpe) 18880.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18176.0 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/6-31+G**

A	B	C
0.26497	0.09009	0.06965

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.968	0.010
C2	1.094	0.406	0.341
C3	-1.577	-0.214	-0.020
C4	2.306	0.539	-0.208
C5	-1.883	1.084	-0.130
H6	0.730	1.100	1.096
H7	-2.359	-0.965	0.069
H8	2.968	1.338	0.113
H9	2.675	-0.141	-0.970
H10	-1.133	1.859	-0.247
H11	-2.923	1.397	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7719	1.7708	2.7427	2.8057	2.4397	2.3848	3.7404	2.9436	3.0654	3.7809
C2	1.7719		2.7660	1.3371	3.0898	1.0883	3.7254	2.1055	2.1250	2.7232	4.1618
C3	1.7708	2.7660		3.9604	1.3386	2.8800	1.0876	4.8051	4.3576	2.1325	2.1011
C4	2.7427	1.3371	3.9604		4.2256	2.1210	4.9097	1.0860	1.0860	3.6838	5.2997
C5	2.8057	3.0898	1.3386	4.2256		2.8865	2.1132	4.8642	4.7940	1.0850	1.0855
H6	2.4397	1.0883	2.8800	2.1210	2.8865		3.8551	2.4562	3.0968	2.4185	3.8582
H7	2.3848	3.7254	1.0876	4.9097	2.1132	3.8551		5.8041	5.2056	3.0950	2.4351
H8	3.7404	2.1055	4.8051	1.0860	4.8642	2.4562	5.8041		1.8565	4.1495	5.8953
H9	2.9436	2.1250	4.3576	1.0860	4.7940	3.0968	5.2056	1.8565		4.3611	5.8680
H10	3.0654	2.7232	2.1325	3.6838	1.0850	2.4185	3.0950	4.1495	4.3611		1.8535
H11	3.7809	4.1618	2.1011	5.2997	1.0855	3.8582	2.4351	5.8953	5.8680	1.8535

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	123.202	S1	C2	H6	114.967
S1	C3	C5	128.387	S1	C3	H7	110.815
C2	S1	C3	102.661	C2	C4	H8	120.315
C2	C4	H9	122.218	C3	C5	H10	122.912
C3	C5	H11	119.804	C4	C2	H6	121.628
C5	C3	H7	120.798	H8	C4	H9	117.462
H10	C5	H11	117.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	-0.010
2	C	-0.163
3	C	-0.146
4	C	-0.285
5	C	-0.302
6	H	0.165
7	H	0.162
8	H	0.146
9	H	0.149
10	H	0.142
11	H	0.143

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

	x	y	z	Total
	-0.045	0.939	0.156	0.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.696	1.701	-0.753
y	1.701	-37.962	1.242
z	-0.753	1.242	-41.508

Traceless
	x	y	z
x	6.040	1.701	-0.753
y	1.701	-0.361	1.242
z	-0.753	1.242	-5.679

Polar
3z²-r²	-11.358
x²-y²	4.267
xy	1.701
xz	-0.753
yz	1.242

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

	x	y	z
x	14.474	-0.329	-0.585
y	-0.329	10.335	-0.037
z	-0.585	-0.037	7.203

<r²> (average value of r²) Å²

<r²>	168.460
(<r²>)^1/2	12.979

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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