CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-553.795832
Energy at 298.15K	-553.801121
HF Energy	-553.795832
Nuclear repulsion energy	199.966169

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3168	4.27
2	A	3183	3164	3.29
3	A	3107	3089	2.44
4	A	3092	3074	3.79
5	A	3086	3068	1.22
6	A	3078	3060	1.76
7	A	1608	1599	56.30
8	A	1599	1590	32.66
9	A	1351	1343	4.02
10	A	1347	1340	5.77
11	A	1243	1236	1.20
12	A	1226	1219	9.10
13	A	1011	1005	14.38
14	A	983	977	9.08
15	A	950	945	23.05
16	A	935	930	33.44
17	A	862	857	25.96
18	A	829	824	31.44
19	A	721	717	15.94
20	A	677	674	5.08
21	A	597	593	10.26
22	A	579	575	13.38
23	A	454	451	0.51
24	A	351	349	0.44
25	A	210	209	0.64
26	A	152	151	4.04
27	A	89	89	0.74

Unscaled Zero Point Vibrational Energy (zpe) 18252.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18146.9 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-pVDZ

A	B	C
0.26980	0.08864	0.06872

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.031	-0.959	0.007
C2	1.086	0.433	0.307
C3	-1.583	-0.230	-0.004
C4	2.337	0.526	-0.183
C5	-1.911	1.071	-0.136
H6	0.673	1.182	1.003
H7	-2.358	-1.004	0.121
H8	2.992	1.351	0.132
H9	2.746	-0.216	-0.885
H10	-1.159	1.857	-0.296
H11	-2.967	1.374	-0.091

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7714	1.7714	2.7487	2.8126	2.4470	2.3927	3.7575	2.9524	3.0725	3.7996
C2	1.7714		2.7675	1.3467	3.0956	1.1036	3.7363	2.1235	2.1441	2.7267	4.1792
C3	1.7714	2.7675		3.9962	1.3478	2.8457	1.1025	4.8429	4.4177	2.1499	2.1196
C4	2.7487	1.3467	3.9962		4.2826	2.1466	4.9473	1.1000	1.1002	3.7429	5.3715
C5	2.8126	3.0956	1.3478	4.2826		2.8257	2.1379	4.9184	4.8886	1.0995	1.0994
H6	2.4470	1.1036	2.8457	2.1466	2.8257		3.8398	2.4839	3.1337	2.3455	3.8049
H7	2.3927	3.7363	1.1025	4.9473	2.1379	3.8398		5.8460	5.2616	3.1302	2.4632
H8	3.7575	2.1235	4.8429	1.1000	4.9184	2.4839	5.8460		1.8842	4.2043	5.9631
H9	2.9524	2.1441	4.4177	1.1002	4.8886	3.1337	5.2616	1.8842		4.4603	5.9823
H10	3.0725	2.7267	2.1499	3.7429	1.0995	2.3455	3.1302	4.2043	4.4603		1.8821
H11	3.7996	4.1792	2.1196	5.3715	1.0994	3.8049	2.4632	5.9631	5.9823	1.8821

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	123.081	S1	C2	H6	114.672
S1	C3	C5	128.256	S1	C3	H7	110.563
C2	S1	C3	102.737	C2	C4	H8	120.102
C2	C4	H9	122.059	C3	C5	H10	122.593
C3	C5	H11	119.687	C4	C2	H6	122.032
C5	C3	H7	121.180	H8	C4	H9	117.828
H10	C5	H11	117.719

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.085
2	C	-0.166
3	C	-0.159
4	C	0.009
5	C	-0.004
6	H	0.045
7	H	0.044
8	H	0.040
9	H	0.036
10	H	0.035
11	H	0.035

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

	x	y	z	Total
	-0.105	0.739	0.205	0.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.328	1.397	-0.697
y	1.397	-36.795	1.016
z	-0.697	1.016	-40.524

Traceless
	x	y	z
x	5.332	1.397	-0.697
y	1.397	0.131	1.016
z	-0.697	1.016	-5.463

Polar
3z²-r²	-10.926
x²-y²	3.468
xy	1.397
xz	-0.697
yz	1.016

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

	x	y	z
x	14.425	-0.101	-0.661
y	-0.101	9.422	0.312
z	-0.661	0.312	4.791

<r²> (average value of r²) Å²

<r²>	169.582
(<r²>)^1/2	13.022

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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