CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-553.864944
Energy at 298.15K	-553.870289
HF Energy	-553.864944
Nuclear repulsion energy	201.173049

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3130	4.56
2	A	3162	3126	3.48
3	A	3095	3061	1.40
4	A	3082	3048	4.02
5	A	3079	3045	0.77
6	A	3071	3037	1.82
7	A	1596	1578	65.85
8	A	1586	1568	41.33
9	A	1374	1359	5.60
10	A	1370	1355	7.25
11	A	1258	1244	0.89
12	A	1241	1228	6.28
13	A	1022	1010	13.66
14	A	993	982	7.21
15	A	959	948	24.48
16	A	944	933	29.40
17	A	880	870	34.20
18	A	847	838	40.31
19	A	722	714	18.23
20	A	677	669	4.93
21	A	602	596	11.43
22	A	584	577	18.55
23	A	456	451	0.73
24	A	351	347	0.51
25	A	214	212	0.67
26	A	156	154	3.99
27	A	90	89	0.72

Unscaled Zero Point Vibrational Energy (zpe) 18288.2 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 18083.4 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.27521	0.08928	0.06929

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.033	-0.950	0.012
C2	1.081	0.436	0.294
C3	-1.575	-0.232	-0.010
C4	2.330	0.519	-0.180
C5	-1.910	1.059	-0.129
H6	0.665	1.194	0.962
H7	-2.340	-1.005	0.095
H8	2.977	1.343	0.120
H9	2.745	-0.228	-0.856
H10	-1.174	1.850	-0.267
H11	-2.959	1.351	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7605	1.7604	2.7333	2.7981	2.4288	2.3745	3.7336	2.9374	3.0617	3.7758
C2	1.7605		2.7551	1.3382	3.0839	1.0930	3.7170	2.1093	2.1289	2.7196	4.1606
C3	1.7604	2.7551		3.9797	1.3395	2.8273	1.0921	4.8186	4.4013	2.1363	2.1050
C4	2.7333	1.3382	3.9797		4.2742	2.1290	4.9195	1.0900	1.0902	3.7489	5.3545
C5	2.7981	3.0839	1.3395	4.2742		2.7995	2.1199	4.9018	4.8836	1.0894	1.0895
H6	2.4288	1.0930	2.8273	2.1290	2.7995		3.8228	2.4659	3.1076	2.3067	3.7789
H7	2.3745	3.7170	1.0921	4.9195	2.1199	3.8228		5.8124	5.2303	3.1050	2.4432
H8	3.7336	2.1093	4.8186	1.0900	4.9018	2.4659	5.8124		1.8646	4.1998	5.9405
H9	2.9374	2.1289	4.4013	1.0902	4.8836	3.1076	5.2303	1.8646		4.4744	5.9666
H10	3.0617	2.7196	2.1363	3.7489	1.0894	2.3067	3.1050	4.1998	4.4744		1.8616
H11	3.7758	4.1606	2.1050	5.3545	1.0895	3.7789	2.4432	5.9405	5.9666	1.8616

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	123.212	S1	C2	H6	114.650
S1	C3	C5	128.502	S1	C3	H7	110.499
C2	S1	C3	102.982	C2	C4	H8	120.265
C2	C4	H9	122.154	C3	C5	H10	122.844
C3	C5	H11	119.778	C4	C2	H6	121.933
C5	C3	H7	120.999	H8	C4	H9	117.574
H10	C5	H11	117.376

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.024
2	C	-0.135
3	C	-0.219
4	C	-0.813
5	C	-0.742
6	H	0.395
7	H	0.356
8	H	0.261
9	H	0.336
10	H	0.320
11	H	0.218

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

	x	y	z	Total
	-0.078	0.771	0.149	0.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.972	1.487	-0.687
y	1.487	-37.513	1.084
z	-0.687	1.084	-41.364

Traceless
	x	y	z
x	5.467	1.487	-0.687
y	1.487	0.154	1.084
z	-0.687	1.084	-5.621

Polar
3z²-r²	-11.242
x²-y²	3.542
xy	1.487
xz	-0.687
yz	1.084

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

	x	y	z
x	16.151	-0.286	-0.386
y	-0.286	11.182	0.044
z	-0.386	0.044	7.932

<r²> (average value of r²) Å²

<r²>	168.662
(<r²>)^1/2	12.987

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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