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	hartrees
Energy at 0K	-476.595219
Energy at 298.15K	-476.599699
HF Energy	-476.595219
Nuclear repulsion energy	101.605952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3019	14.67
2	A₁	1490	1432	2.74
3	A₁	1161	1116	1.32
4	A₁	1044	1003	1.13
5	A₁	666	640	23.69
6	A₂	3222	3097	0.00
7	A₂	1192	1146	0.00
8	A₂	903	868	0.00
9	B₁	3236	3110	3.73
10	B₁	962	925	3.78
11	B₁	834	801	0.57
12	B₂	3140	3017	12.62
13	B₂	1464	1407	1.19
14	B₂	1075	1033	25.52
15	B₂	712	684	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.738	-0.791
C3	0.000	-0.738	-0.791
H4	-0.914	1.250	-1.067
H5	0.914	1.250	-1.067
H6	0.914	-1.250	-1.067
H7	-0.914	-1.250	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8086	1.8086	2.4722	2.4722	2.4722	2.4722
C2	1.8086		1.4767	1.0831	1.0831	2.2053	2.2053
C3	1.8086	1.4767		2.2053	2.2053	1.0831	1.0831
H4	2.4722	1.0831	2.2053		1.8280	3.0962	2.4990
H5	2.4722	1.0831	2.2053	1.8280		2.4990	3.0962
H6	2.4722	2.2053	1.0831	3.0962	2.4990		1.8280
H7	2.4722	2.2053	1.0831	2.4990	3.0962	1.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.905	S1	C2	H4	115.194
S1	C2	H5	115.194	S1	C3	C2	65.905
S1	C3	H6	115.194	S1	C3	H7	115.194
C2	S1	C3	48.190	C2	C3	H6	118.160
C2	C3	H7	118.160	C3	C2	H4	118.160
C3	C2	H5	118.160	H4	C2	H5	115.103
H6	C3	H7	115.103

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.149
2	C	-0.183
3	C	-0.183
4	H	0.129
5	H	0.129
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	-1.940	1.940
CHELPG
AIM
ESP

<r²>	55.974
(<r²>)^1/2	7.482

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)