CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.860051
Energy at 298.15K	-553.865540
HF Energy	-553.860051
Nuclear repulsion energy	201.651954

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3148	4.24
2	A	3271	3146	2.91
3	A	3204	3081	2.12
4	A	3190	3067	3.62
5	A	3174	3053	0.79
6	A	3169	3047	0.97
7	A	1671	1607	54.81
8	A	1661	1597	44.72
9	A	1409	1355	5.28
10	A	1405	1351	5.84
11	A	1292	1242	1.89
12	A	1274	1226	7.63
13	A	1050	1010	11.50
14	A	1021	982	10.16
15	A	990	952	24.70
16	A	978	941	31.02
17	A	939	903	34.22
18	A	905	871	44.85
19	A	754	725	16.68
20	A	708	681	5.27
21	A	626	602	14.57
22	A	608	584	16.44
23	A	464	447	0.47
24	A	366	352	0.56
25	A	222	214	0.84
26	A	153	147	4.21
27	A	88	85	1.13

Unscaled Zero Point Vibrational Energy (zpe) 18932.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18205.3 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/aug-cc-pVDZ

A	B	C
0.26705	0.09133	0.07042

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.964	0.011
C2	1.078	0.411	0.332
C3	-1.568	-0.217	-0.019
C4	2.297	0.532	-0.202
C5	-1.866	1.081	-0.131
H6	0.696	1.120	1.071
H7	-2.355	-0.970	0.070
H8	2.957	1.341	0.113
H9	2.674	-0.169	-0.947
H10	-1.105	1.852	-0.253
H11	-2.908	1.401	-0.112

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7611	1.7595	2.7284	2.7888	2.4320	2.3806	3.7307	2.9265	3.0453	3.7690
C2	1.7611		2.7423	1.3355	3.0550	1.0932	3.7096	2.1075	2.1248	2.6808	4.1311
C3	1.7595	2.7423		3.9410	1.3368	2.8463	1.0924	4.7874	4.3423	2.1329	2.1025
C4	2.7284	1.3355	3.9410		4.1993	2.1273	4.8957	1.0903	1.0903	3.6493	5.2772
C5	2.7888	3.0550	1.3368	4.1993		2.8305	2.1180	4.8359	4.7787	1.0896	1.0898
H6	2.4320	1.0932	2.8463	2.1273	2.8305		3.8310	2.4649	3.1049	2.3524	3.8036
H7	2.3806	3.7096	1.0924	4.8957	2.1180	3.8310		5.7927	5.1925	3.1027	2.4407
H8	3.7307	2.1075	4.7874	1.0903	4.8359	2.4649	5.7927		1.8664	4.1103	5.8691
H9	2.9265	2.1248	4.3423	1.0903	4.7787	3.1049	5.1925	1.8664		4.3410	5.8576
H10	3.0453	2.6808	2.1329	3.6493	1.0896	2.3524	3.1027	4.1103	4.3410		1.8634
H11	3.7690	4.1311	2.1025	5.2772	1.0898	3.8036	2.4407	5.8691	5.8576	1.8634

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	122.961	S1	C2	H6	114.848
S1	C3	C5	127.972	S1	C3	H7	111.004
C2	S1	C3	102.327	C2	C4	H8	120.296
C2	C4	H9	121.981	C3	C5	H10	122.726
C3	C5	H11	119.748	C4	C2	H6	121.990
C5	C3	H7	121.024	H8	C4	H9	117.717
H10	C5	H11	117.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.308
2	C	0.628
3	C	0.661
4	C	0.516
5	C	0.431
6	H	-0.527
7	H	-0.531
8	H	-0.347
9	H	-0.353
10	H	-0.410
11	H	-0.376

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

	x	y	z	Total
	-0.062	0.931	0.148	0.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.349	1.663	-0.707
y	1.663	-37.540	1.225
z	-0.707	1.225	-41.185

Traceless
	x	y	z
x	6.014	1.663	-0.707
y	1.663	-0.273	1.225
z	-0.707	1.225	-5.741

Polar
3z²-r²	-11.481
x²-y²	4.191
xy	1.663
xz	-0.707
yz	1.225

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

	x	y	z
x	15.032	-0.267	-0.450
y	-0.267	10.836	0.021
z	-0.450	0.021	7.759

<r²> (average value of r²) Å²

<r²>	166.639
(<r²>)^1/2	12.909

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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