CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-554.085611
Energy at 298.15K	-554.091122
HF Energy	-554.085611
Nuclear repulsion energy	201.838514

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 M06-2X/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3277	2.97
2	A	3263	3263	1.79
3	A	3208	3208	3.04
4	A	3185	3185	3.66
5	A	3175	3175	0.24
6	A	3159	3159	0.40
7	A	1705	1705	33.01
8	A	1683	1683	36.50
9	A	1406	1406	3.09
10	A	1400	1400	6.48
11	A	1288	1288	1.02
12	A	1279	1279	13.20
13	A	1056	1056	7.30
14	A	1025	1025	15.97
15	A	1007	1007	18.90
16	A	993	993	32.45
17	A	940	940	31.75
18	A	920	920	36.29
19	A	752	752	11.58
20	A	692	692	7.77
21	A	625	625	14.63
22	A	610	610	12.92
23	A	463	463	0.35
24	A	373	373	0.57
25	A	233	233	0.83
26	A	159	159	3.92
27	A	87	87	1.20

Unscaled Zero Point Vibrational Energy (zpe) 18980.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18980.5 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 M06-2X/cc-pVDZ

A	B	C
0.26010	0.09308	0.07118

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.018	-0.979	0.004
C2	1.072	0.395	0.351
C3	-1.567	-0.203	-0.016
C4	2.274	0.542	-0.206
C5	-1.827	1.101	-0.134
H6	0.701	1.080	1.121
H7	-2.373	-0.934	0.086
H8	2.936	1.346	0.118
H9	2.631	-0.137	-0.982
H10	-1.038	1.842	-0.269
H11	-2.860	1.451	-0.107

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7665	1.7651	2.7289	2.7837	2.4395	2.3929	3.7331	2.9175	3.0242	3.7681
C2	1.7665		2.7312	1.3329	3.0235	1.0946	3.7024	2.1055	2.1199	2.6325	4.0969
C3	1.7651	2.7312		3.9172	1.3342	2.8429	1.0930	4.7642	4.3087	2.1269	2.1010
C4	2.7289	1.3329	3.9172		4.1397	2.1270	4.8845	1.0912	1.0917	3.5582	5.2144
C5	2.7837	3.0235	1.3342	4.1397		2.8228	2.1177	4.7765	4.7045	1.0912	1.0906
H6	2.4395	1.0946	2.8429	2.1270	2.8228		3.8177	2.4641	3.1034	2.3527	3.7845
H7	2.3929	3.7024	1.0930	4.8845	2.1177	3.8177		5.7783	5.1789	3.1004	2.4416
H8	3.7331	2.1055	4.7642	1.0912	4.7765	2.4641	5.7783		1.8724	4.0234	5.8011
H9	2.9175	2.1199	4.3087	1.0917	4.7045	3.1034	5.1789	1.8724		4.2297	5.7829
H10	3.0242	2.6325	2.1269	3.5582	1.0912	2.3527	3.1004	4.0234	4.2297		1.8702
H11	3.7681	4.0969	2.1010	5.2144	1.0906	3.7845	2.4416	5.8011	5.7829	1.8702

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	122.786	S1	C2	H6	114.973
S1	C3	C5	127.283	S1	C3	H7	111.532
C2	S1	C3	101.314	C2	C4	H8	120.255
C2	C4	H9	121.612	C3	C5	H10	122.228
C3	C5	H11	119.763	C4	C2	H6	122.071
C5	C3	H7	121.185	H8	C4	H9	118.127
H10	C5	H11	118.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.092
2	C	-0.200
3	C	-0.179
4	C	-0.000
5	C	-0.023
6	H	0.058
7	H	0.057
8	H	0.051
9	H	0.049
10	H	0.047
11	H	0.047

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

	x	y	z	Total
	-0.087	0.928	0.192	0.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.931	1.574	-0.731
y	1.574	-37.115	1.123
z	-0.731	1.123	-40.428

Traceless
	x	y	z
x	5.840	1.574	-0.731
y	1.574	-0.436	1.123
z	-0.731	1.123	-5.405

Polar
3z²-r²	-10.809
x²-y²	4.184
xy	1.574
xz	-0.731
yz	1.123

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

	x	y	z
x	12.991	0.009	-0.716
y	0.009	9.154	0.289
z	-0.716	0.289	4.879

<r²> (average value of r²) Å²

<r²>	164.969
(<r²>)^1/2	12.844

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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