CCCBDB calculation results Page

using model chemistry: PBE1PBE/TZVP

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/TZVP

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

Geometric Data calculated at PBE1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-553.894397
Energy at 298.15K	-553.899895
HF Energy	-553.894397
Nuclear repulsion energy	202.218442

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3128	4.03
2	A	3256	3125	2.90
3	A	3193	3064	2.26
4	A	3179	3051	3.72
5	A	3168	3040	0.69
6	A	3162	3034	1.13
7	A	1674	1606	51.66
8	A	1664	1596	41.51
9	A	1423	1366	5.69
10	A	1419	1362	6.22
11	A	1308	1255	1.73
12	A	1292	1240	8.12
13	A	1062	1019	12.76
14	A	1034	992	12.32
15	A	1003	963	25.22
16	A	991	951	32.22
17	A	943	904	41.76
18	A	908	872	52.39
19	A	750	720	15.07
20	A	704	676	5.43
21	A	633	607	17.17
22	A	612	587	17.70
23	A	468	449	0.71
24	A	368	353	0.64
25	A	221	212	0.82
26	A	153	147	3.98
27	A	87	83	1.26

Unscaled Zero Point Vibrational Energy (zpe) 18965.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18199.5 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 PBE1PBE/TZVP

A	B	C
0.26685	0.09204	0.07085

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.023	-0.966	0.010
C2	1.079	0.406	0.334
C3	-1.566	-0.210	-0.019
C4	2.286	0.534	-0.202
C5	-1.855	1.082	-0.130
H6	0.704	1.104	1.077
H7	-2.352	-0.954	0.069
H8	2.942	1.337	0.113
H9	2.660	-0.154	-0.952
H10	-1.096	1.845	-0.250
H11	-2.889	1.406	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7613	1.7597	2.7234	2.7823	2.4268	2.3757	3.7201	2.9218	3.0363	3.7578
C2	1.7613		2.7381	1.3269	3.0463	1.0866	3.6997	2.0949	2.1132	2.6716	4.1159
C3	1.7597	2.7381		3.9271	1.3283	2.8424	1.0858	4.7680	4.3276	2.1203	2.0907
C4	2.7234	1.3269	3.9271		4.1779	2.1128	4.8782	1.0841	1.0842	3.6268	5.2486
C5	2.7823	3.0463	1.3283	4.1779		2.8295	2.1044	4.8107	4.7527	1.0835	1.0835
H6	2.4268	1.0866	2.8424	2.1128	2.8295		3.8194	2.4482	3.0862	2.3549	3.7962
H7	2.3757	3.6997	1.0858	4.8782	2.1044	3.8194		5.7688	5.1768	3.0839	2.4268
H8	3.7201	2.0949	4.7680	1.0841	4.8107	2.4482	5.7688		1.8542	4.0859	5.8361
H9	2.9218	2.1132	4.3276	1.0842	4.7527	3.0862	5.1768	1.8542		4.3115	5.8248
H10	3.0363	2.6716	2.1203	3.6268	1.0835	2.3549	3.0839	4.0859	4.3115		1.8514
H11	3.7578	4.1159	2.0907	5.2486	1.0835	3.7962	2.4268	5.8361	5.8248	1.8514

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	123.115	S1	C2	H6	114.812
S1	C3	C5	128.028	S1	C3	H7	110.982
C2	S1	C3	102.087	C2	C4	H8	120.328
C2	C4	H9	122.116	C3	C5	H10	122.760
C3	C5	H11	119.851	C4	C2	H6	121.871
C5	C3	H7	120.990	H8	C4	H9	117.551
H10	C5	H11	117.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	S	0.065
2	C	-0.225
3	C	-0.177
4	C	-0.252
5	C	-0.302
6	H	0.184
7	H	0.167
8	H	0.129
9	H	0.137
10	H	0.146
11	H	0.129

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

	x	y	z	Total
	-0.071	0.936	0.164	0.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.066	1.685	-0.739
y	1.685	-37.335	1.256
z	-0.739	1.256	-40.972

Traceless
	x	y	z
x	6.088	1.685	-0.739
y	1.685	-0.316	1.256
z	-0.739	1.256	-5.772

Polar
3z²-r²	-11.543
x²-y²	4.269
xy	1.685
xz	-0.739
yz	1.256

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

	x	y	z
x	13.919	-0.250	-0.580
y	-0.250	9.911	0.134
z	-0.580	0.134	6.181

<r²> (average value of r²) Å²

<r²>	165.614
(<r²>)^1/2	12.869

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

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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