CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-553.862541
Energy at 298.15K	-553.867888
HF Energy	-553.862541
Nuclear repulsion energy	201.183932

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3145	5.51
2	A	3164	3142	4.21
3	A	3096	3075	2.03
4	A	3084	3063	4.57
5	A	3080	3059	1.14
6	A	3072	3051	2.13
7	A	1599	1588	60.36
8	A	1590	1579	35.60
9	A	1375	1365	5.27
10	A	1371	1362	7.06
11	A	1260	1252	0.98
12	A	1243	1234	6.71
13	A	1023	1016	13.50
14	A	995	988	7.74
15	A	962	955	24.09
16	A	946	939	30.40
17	A	879	873	33.99
18	A	847	841	39.38
19	A	722	717	17.14
20	A	678	673	4.68
21	A	603	599	10.85
22	A	584	580	16.43
23	A	456	453	0.66
24	A	352	349	0.46
25	A	214	212	0.75
26	A	155	154	4.04
27	A	91	90	0.67

Unscaled Zero Point Vibrational Energy (zpe) 18303.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18177.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.27472	0.08937	0.06934

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.032	-0.951	0.011
C2	1.081	0.435	0.296
C3	-1.574	-0.231	-0.008
C4	2.329	0.520	-0.179
C5	-1.908	1.060	-0.130
H6	0.665	1.190	0.968
H7	-2.341	-1.002	0.101
H8	2.977	1.343	0.122
H9	2.742	-0.224	-0.860
H10	-1.169	1.848	-0.274
H11	-2.956	1.355	-0.096

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7608	1.7609	2.7337	2.7978	2.4284	2.3753	3.7343	2.9376	3.0597	3.7762
C2	1.7608		2.7543	1.3379	3.0826	1.0930	3.7158	2.1095	2.1283	2.7178	4.1587
C3	1.7609	2.7543		3.9784	1.3390	2.8257	1.0922	4.8176	4.4000	2.1352	2.1054
C4	2.7337	1.3379	3.9784		4.2707	2.1289	4.9190	1.0901	1.0902	3.7428	5.3506
C5	2.7978	3.0826	1.3390	4.2707		2.7998	2.1196	4.8990	4.8788	1.0894	1.0896
H6	2.4284	1.0930	2.8257	2.1289	2.7998		3.8189	2.4667	3.1073	2.3109	3.7771
H7	2.3753	3.7158	1.0922	4.9190	2.1196	3.8189		5.8115	5.2311	3.1042	2.4442
H8	3.7343	2.1095	4.8176	1.0901	4.8990	2.4667	5.8115		1.8645	4.1955	5.9365
H9	2.9376	2.1283	4.4000	1.0902	4.8788	3.1073	5.2311	1.8645		4.4654	5.9622
H10	3.0597	2.7178	2.1352	3.7428	1.0894	2.3109	3.1042	4.1955	4.4654		1.8617
H11	3.7762	4.1587	2.1054	5.3506	1.0896	3.7771	2.4442	5.9365	5.9622	1.8617

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	123.246	S1	C2	H6	114.598
S1	C3	C5	128.473	S1	C3	H7	110.519
C2	S1	C3	102.908	C2	C4	H8	120.310
C2	C4	H9	122.128	C3	C5	H10	122.766
C3	C5	H11	119.850	C4	C2	H6	121.953
C5	C3	H7	121.007	H8	C4	H9	117.554
H10	C5	H11	117.381

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.057
2	C	-0.109
3	C	-0.112
4	C	-0.248
5	C	-0.265
6	H	0.114
7	H	0.110
8	H	0.118
9	H	0.112
10	H	0.107
11	H	0.116

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

	x	y	z	Total
	-0.098	0.763	0.180	0.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.644	1.464	-0.692
y	1.464	-37.162	1.050
z	-0.692	1.050	-40.954

Traceless
	x	y	z
x	5.414	1.464	-0.692
y	1.464	0.137	1.050
z	-0.692	1.050	-5.551

Polar
3z²-r²	-11.103
x²-y²	3.518
xy	1.464
xz	-0.692
yz	1.050

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

	x	y	z
x	15.203	-0.210	-0.516
y	-0.210	10.249	0.202
z	-0.516	0.202	6.109

<r²> (average value of r²) Å²

<r²>	168.363
(<r²>)^1/2	12.975

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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