CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.810197
Energy at 298.15K	-553.815520
HF Energy	-553.810197
Nuclear repulsion energy	199.961505

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3166	4.90
2	A	3182	3163	3.84
3	A	3113	3094	2.08
4	A	3097	3078	3.99
5	A	3089	3070	1.14
6	A	3082	3063	1.54
7	A	1598	1588	65.58
8	A	1589	1579	44.74
9	A	1362	1354	5.00
10	A	1359	1350	7.13
11	A	1249	1241	1.26
12	A	1232	1225	7.01
13	A	1013	1007	14.27
14	A	986	980	6.92
15	A	946	940	25.60
16	A	933	927	33.35
17	A	882	877	32.21
18	A	852	847	39.82
19	A	719	715	18.76
20	A	677	673	5.32
21	A	599	595	11.23
22	A	582	578	18.39
23	A	453	451	0.57
24	A	353	351	0.52
25	A	214	213	0.66
26	A	152	151	4.05
27	A	88	87	0.80

Unscaled Zero Point Vibrational Energy (zpe) 18292.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 18181.1 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.26958	0.08864	0.06867

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.031	-0.960	0.010
C2	1.086	0.434	0.305
C3	-1.583	-0.231	-0.008
C4	2.338	0.526	-0.184
C5	-1.911	1.072	-0.133
H6	0.671	1.184	0.996
H7	-2.358	-1.004	0.101
H8	2.992	1.352	0.124
H9	2.748	-0.216	-0.882
H10	-1.164	1.862	-0.278
H11	-2.965	1.372	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7721	1.7717	2.7501	2.8137	2.4447	2.3915	3.7575	2.9549	3.0780	3.7986
C2	1.7721		2.7683	1.3472	3.0946	1.1010	3.7375	2.1232	2.1435	2.7280	4.1780
C3	1.7717	2.7683		3.9971	1.3484	2.8448	1.1002	4.8427	4.4189	2.1512	2.1183
C4	2.7501	1.3472	3.9971		4.2836	2.1454	4.9468	1.0977	1.0977	3.7494	5.3709
C5	2.8137	3.0946	1.3484	4.2836		2.8202	2.1362	4.9169	4.8912	1.0969	1.0972
H6	2.4447	1.1010	2.8448	2.1454	2.8202		3.8425	2.4845	3.1304	2.3350	3.8029
H7	2.3915	3.7375	1.1002	4.9468	2.1362	3.8425		5.8454	5.2596	3.1280	2.4609
H8	3.7575	2.1232	4.8427	1.0977	4.9169	2.4845	5.8454		1.8782	4.2062	5.9612
H9	2.9549	2.1435	4.4189	1.0977	4.8912	3.1304	5.2596	1.8782		4.4710	5.9816
H10	3.0780	2.7280	2.1512	3.7494	1.0969	2.3350	3.1280	4.2062	4.4710		1.8751
H11	3.7986	4.1780	2.1183	5.3709	1.0972	3.8029	2.4609	5.9612	5.9816	1.8751

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	123.103	S1	C2	H6	114.591
S1	C3	C5	128.282	S1	C3	H7	110.571
C2	S1	C3	102.737	C2	C4	H8	120.205
C2	C4	H9	122.166	C3	C5	H10	122.889
C3	C5	H11	119.680	C4	C2	H6	122.093
C5	C3	H7	121.147	H8	C4	H9	117.622
H10	C5	H11	117.428

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.286
2	C	0.823
3	C	0.846
4	C	0.598
5	C	0.523
6	H	-0.621
7	H	-0.619
8	H	-0.430
9	H	-0.440
10	H	-0.504
11	H	-0.463

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

	x	y	z	Total
	-0.088	0.795	0.154	0.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.980	1.530	-0.707
y	1.530	-37.651	1.121
z	-0.707	1.121	-41.541

Traceless
	x	y	z
x	5.616	1.530	-0.707
y	1.530	0.110	1.121
z	-0.707	1.121	-5.725

Polar
3z²-r²	-11.450
x²-y²	3.671
xy	1.530
xz	-0.707
yz	1.121

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

	x	y	z
x	16.204	-0.291	-0.409
y	-0.291	11.234	0.050
z	-0.409	0.050	7.954

<r²> (average value of r²) Å²

<r²>	170.161
(<r²>)^1/2	13.045

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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