CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G**

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 PBE1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-553.882858
Energy at 298.15K	-553.888357
HF Energy	-553.882858
Nuclear repulsion energy	202.501028

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3125	5.23
2	A	3255	3123	3.99
3	A	3192	3062	3.31
4	A	3175	3046	4.91
5	A	3164	3035	0.84
6	A	3159	3031	1.65
7	A	1674	1606	43.56
8	A	1664	1596	36.05
9	A	1416	1358	4.48
10	A	1413	1356	6.76
11	A	1304	1251	1.88
12	A	1291	1238	8.54
13	A	1059	1016	10.00
14	A	1031	989	17.03
15	A	1003	962	25.63
16	A	989	949	35.49
17	A	939	901	38.92
18	A	900	864	47.46
19	A	751	721	13.26
20	A	705	676	5.10
21	A	635	609	18.23
22	A	611	586	16.32
23	A	465	446	0.62
24	A	369	354	0.49
25	A	222	213	1.08
26	A	152	146	4.86
27	A	90	86	1.46

Unscaled Zero Point Vibrational Energy (zpe) 18941.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18172.4 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 PBE1PBE/6-311G**

A	B	C
0.26158	0.09337	0.07162

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.016	-0.974	0.002
C2	1.078	0.380	0.362
C3	-1.562	-0.200	-0.019
C4	2.265	0.546	-0.213
C5	-1.826	1.099	-0.132
H6	0.727	1.032	1.158
H7	-2.360	-0.930	0.081
H8	2.931	1.333	0.124
H9	2.610	-0.097	-1.015
H10	-1.046	1.842	-0.263
H11	-2.852	1.447	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7579	1.7573	2.7228	2.7760	2.4219	2.3772	3.7196	2.9207	3.0209	3.7546
C2	1.7579		2.7292	1.3290	3.0321	1.0875	3.6894	2.0974	2.1142	2.6538	4.0990
C3	1.7573	2.7292		3.9032	1.3302	2.8524	1.0863	4.7491	4.2899	2.1196	2.0939
C4	2.7228	1.3290	3.9032		4.1285	2.1169	4.8631	1.0849	1.0847	3.5561	5.1968
C5	2.7760	3.0321	1.3302	4.1285		2.8602	2.1089	4.7694	4.6779	1.0844	1.0842
H6	2.4219	1.0875	2.8524	2.1169	2.8602		3.8121	2.4535	3.0893	2.4118	3.8165
H7	2.3772	3.6894	1.0863	4.8631	2.1089	3.8121		5.7545	5.1565	3.0863	2.4345
H8	3.7196	2.0974	4.7491	1.0849	4.7694	2.4535	5.7545		1.8566	4.0286	5.7887
H9	2.9207	2.1142	4.2899	1.0847	4.6779	3.0893	5.1565	1.8566		4.2061	5.7487
H10	3.0209	2.6538	2.1196	3.5561	1.0844	2.4118	3.0863	4.0286	4.2061		1.8551
H11	3.7546	4.0990	2.0939	5.1968	1.0842	3.8165	2.4345	5.7887	5.7487	1.8551

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	123.182	S1	C2	H6	114.616
S1	C3	C5	127.540	S1	C3	H7	111.236
C2	S1	C3	101.866	C2	C4	H8	120.332
C2	C4	H9	121.981	C3	C5	H10	122.435
C3	C5	H11	119.940	C4	C2	H6	122.014
C5	C3	H7	121.224	H8	C4	H9	117.682
H10	C5	H11	117.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.212
2	C	-0.333
3	C	-0.308
4	C	-0.205
5	C	-0.235
6	H	0.167
7	H	0.160
8	H	0.134
9	H	0.140
10	H	0.135
11	H	0.132

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

	x	y	z	Total
	-0.047	1.024	0.191	1.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.862	1.694	-0.811
y	1.694	-37.503	1.169
z	-0.811	1.169	-40.665

Traceless
	x	y	z
x	6.222	1.694	-0.811
y	1.694	-0.740	1.169
z	-0.811	1.169	-5.482

Polar
3z²-r²	-10.964
x²-y²	4.641
xy	1.694
xz	-0.811
yz	1.169

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

	x	y	z
x	13.253	-0.090	-0.716
y	-0.090	9.589	0.200
z	-0.716	0.200	5.390

<r²> (average value of r²) Å²

<r²>	164.381
(<r²>)^1/2	12.821

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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