CCCBDB calculation results Page

using model chemistry: B3PW91/aug-cc-pVTZ

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 B3PW91/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-554.155967
Energy at 298.15K	-554.161444
HF Energy	-554.155967
Nuclear repulsion energy	202.336151

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 B3PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3127	4.61
2	A	3236	3124	3.21
3	A	3172	3061	1.72
4	A	3161	3051	3.71
5	A	3152	3042	1.02
6	A	3145	3035	1.29
7	A	1655	1597	59.13
8	A	1645	1588	40.59
9	A	1419	1370	6.18
10	A	1415	1365	5.90
11	A	1301	1256	1.35
12	A	1283	1238	6.74
13	A	1056	1019	11.84
14	A	1027	991	9.35
15	A	999	964	24.11
16	A	986	951	26.50
17	A	933	901	36.21
18	A	898	867	44.47
19	A	746	720	17.81
20	A	698	673	4.94
21	A	625	603	13.70
22	A	606	585	16.79
23	A	467	450	0.69
24	A	362	349	0.52
25	A	216	208	0.76
26	A	155	149	4.06
27	A	89	86	0.99

Unscaled Zero Point Vibrational Energy (zpe) 18842.7 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 18185.1 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 B3PW91/aug-cc-pVTZ

A	B	C
0.27552	0.09066	0.07031

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.949	0.013
C2	1.080	0.425	0.309
C3	-1.566	-0.225	-0.015
C4	2.307	0.521	-0.191
C5	-1.890	1.059	-0.128
H6	0.687	1.159	1.005
H7	-2.334	-0.985	0.077
H8	2.958	1.332	0.111
H9	2.701	-0.203	-0.893
H10	-1.153	1.842	-0.252
H11	-2.930	1.356	-0.107

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7538	1.7526	2.7175	2.7819	2.4200	2.3649	3.7126	2.9172	3.0428	3.7538
C2	1.7538		2.7432	1.3279	3.0678	1.0851	3.7004	2.0950	2.1129	2.7033	4.1378
C3	1.7526	2.7432		3.9473	1.3292	2.8336	1.0846	4.7854	4.3557	2.1208	2.0903
C4	2.7175	1.3279	3.9473		4.2310	2.1113	4.8859	1.0828	1.0829	3.7035	5.3037
C5	2.7819	3.0678	1.3292	4.2310		2.8167	2.1022	4.8607	4.8216	1.0819	1.0823
H6	2.4200	1.0851	2.8336	2.1113	2.8167		3.8187	2.4463	3.0836	2.3306	3.7895
H7	2.3649	3.7004	1.0846	4.8859	2.1022	3.8187		5.7765	5.1861	3.0813	2.4228
H8	3.7126	2.0950	4.7854	1.0828	4.8607	2.4463	5.7765		1.8518	4.1577	5.8919
H9	2.9172	2.1129	4.3557	1.0829	4.8216	3.0836	5.1861	1.8518		4.4091	5.8953
H10	3.0428	2.7033	2.1208	3.7035	1.0819	2.3306	3.0813	4.1577	4.4091		1.8485
H11	3.7538	4.1378	2.0903	5.3037	1.0823	3.7895	2.4228	5.8919	5.8953	1.8485

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	123.129	S1	C2	H6	114.908
S1	C3	C5	128.497	S1	C3	H7	110.711
C2	S1	C3	102.951	C2	C4	H8	120.352
C2	C4	H9	122.103	C3	C5	H10	122.857
C3	C5	H11	119.825	C4	C2	H6	121.758
C5	C3	H7	120.792	H8	C4	H9	117.539
H10	C5	H11	117.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.092
2	C	-0.093
3	C	-0.168
4	C	-0.854
5	C	-0.784
6	H	0.426
7	H	0.374
8	H	0.278
9	H	0.347
10	H	0.350
11	H	0.217

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

	x	y	z	Total
	-0.063	0.875	0.144	0.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.324	1.552	-0.682
y	1.552	-37.209	1.146
z	-0.682	1.146	-40.893

Traceless
	x	y	z
x	5.728	1.552	-0.682
y	1.552	-0.101	1.146
z	-0.682	1.146	-5.627

Polar
3z²-r²	-11.254
x²-y²	3.886
xy	1.552
xz	-0.682
yz	1.146

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

	x	y	z
x	15.174	-0.282	-0.417
y	-0.282	10.769	0.017
z	-0.417	0.017	7.695

<r²> (average value of r²) Å²

<r²>	166.445
(<r²>)^1/2	12.901

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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