CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-553.877908
Energy at 298.15K	-553.883365
HF Energy	-553.877908
Nuclear repulsion energy	201.596608

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3150	3.73
2	A	3273	3149	2.34
3	A	3200	3078	2.70
4	A	3184	3063	3.87
5	A	3172	3051	0.84
6	A	3167	3046	1.07
7	A	1679	1615	47.79
8	A	1670	1606	32.89
9	A	1398	1345	4.27
10	A	1395	1342	5.47
11	A	1287	1238	1.68
12	A	1270	1222	9.63
13	A	1047	1007	11.56
14	A	1018	979	13.63
15	A	994	956	22.81
16	A	981	943	32.28
17	A	922	887	28.82
18	A	886	852	37.05
19	A	753	724	14.53
20	A	706	679	5.12
21	A	624	601	12.98
22	A	605	582	12.83
23	A	465	447	0.47
24	A	364	350	0.51
25	A	218	210	0.79
26	A	152	146	4.24
27	A	89	86	1.04

Unscaled Zero Point Vibrational Energy (zpe) 18895.8 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 18175.9 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 HSEh1PBE/cc-pVDZ

A	B	C
0.26736	0.09123	0.07039

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.963	0.008
C2	1.079	0.411	0.332
C3	-1.569	-0.217	-0.015
C4	2.298	0.532	-0.199
C5	-1.868	1.080	-0.134
H6	0.696	1.122	1.071
H7	-2.356	-0.970	0.088
H8	2.959	1.341	0.120
H9	2.675	-0.171	-0.945
H10	-1.104	1.848	-0.268
H11	-2.911	1.401	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7611	1.7601	2.7281	2.7887	2.4349	2.3822	3.7318	2.9258	3.0422	3.7711
C2	1.7611		2.7428	1.3350	3.0571	1.0957	3.7098	2.1082	2.1256	2.6813	4.1335
C3	1.7601	2.7428		3.9426	1.3362	2.8463	1.0944	4.7899	4.3452	2.1322	2.1040
C4	2.7281	1.3350	3.9426		4.2017	2.1281	4.8983	1.0923	1.0925	3.6477	5.2811
C5	2.7887	3.0571	1.3362	4.2017		2.8330	2.1194	4.8401	4.7815	1.0920	1.0917
H6	2.4349	1.0957	2.8463	2.1281	2.8330		3.8289	2.4645	3.1078	2.3580	3.8034
H7	2.3822	3.7098	1.0944	4.8983	2.1194	3.8289		5.7954	5.1979	3.1050	2.4433
H8	3.7318	2.1082	4.7899	1.0923	4.8401	2.4645	5.7954		1.8711	4.1122	5.8739
H9	2.9258	2.1256	4.3452	1.0925	4.7815	3.1078	5.1979	1.8711		4.3378	5.8637
H10	3.0422	2.6813	2.1322	3.6477	1.0920	2.3580	3.1050	4.1122	4.3378		1.8688
H11	3.7711	4.1335	2.1040	5.2811	1.0917	3.8034	2.4433	5.8739	5.8637	1.8688

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	122.967	S1	C2	H6	114.930
S1	C3	C5	127.968	S1	C3	H7	110.979
C2	S1	C3	102.326	C2	C4	H8	120.248
C2	C4	H9	121.917	C3	C5	H10	122.507
C3	C5	H11	119.794	C4	C2	H6	121.905
C5	C3	H7	121.053	H8	C4	H9	117.828
H10	C5	H11	117.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.079
2	C	-0.194
3	C	-0.178
4	C	-0.011
5	C	-0.030
6	H	0.063
7	H	0.062
8	H	0.055
9	H	0.053
10	H	0.051
11	H	0.050

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

	x	y	z	Total
	-0.080	0.878	0.195	0.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.892	1.533	-0.714
y	1.533	-36.882	1.116
z	-0.714	1.116	-40.399

Traceless
	x	y	z
x	5.748	1.533	-0.714
y	1.533	-0.236	1.116
z	-0.714	1.116	-5.512

Polar
3z²-r²	-11.023
x²-y²	3.990
xy	1.533
xz	-0.714
yz	1.116

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

	x	y	z
x	13.501	-0.080	-0.705
y	-0.080	9.206	0.293
z	-0.705	0.293	4.832

<r²> (average value of r²) Å²

<r²>	166.327
(<r²>)^1/2	12.897

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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