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	hartrees
Energy at 0K	-476.536004
Energy at 298.15K	-476.540387
HF Energy	-476.536004
Nuclear repulsion energy	100.257773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3020	14.81
2	A₁	1448	1431	4.16
3	A₁	1120	1107	2.70
4	A₁	1010	998	0.78
5	A₁	629	622	22.17
6	A₂	3135	3099	0.00
7	A₂	1153	1140	0.00
8	A₂	867	857	0.00
9	B₁	3150	3114	7.04
10	B₁	923	913	5.49
11	B₁	814	805	0.49
12	B₂	3056	3021	14.26
13	B₂	1426	1410	0.98
14	B₂	1026	1014	48.18
15	B₂	656	648	0.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.743	-0.807
C3	0.000	-0.743	-0.807
H4	-0.921	1.260	-1.084
H5	0.921	1.260	-1.084
H6	0.921	-1.260	-1.084
H7	-0.921	-1.260	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8394	1.8394	2.5053	2.5053	2.5053	2.5053
C2	1.8394		1.4860	1.0916	1.0916	2.2218	2.2218
C3	1.8394	1.4860		2.2218	2.2218	1.0916	1.0916
H4	2.5053	1.0916	2.2218		1.8412	3.1209	2.5200
H5	2.5053	1.0916	2.2218	1.8412		2.5200	3.1209
H6	2.5053	2.2218	1.0916	3.1209	2.5200		1.8412
H7	2.5053	2.2218	1.0916	2.5200	3.1209	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.176	S1	C2	H4	115.068
S1	C2	H5	115.068	S1	C3	C2	66.176
S1	C3	H6	115.068	S1	C3	H7	115.068
C2	S1	C3	47.648	C2	C3	H6	118.267
C2	C3	H7	118.267	C3	C2	H4	118.267
C3	C2	H5	118.267	H4	C2	H5	114.984
H6	C3	H7	114.984

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.090
2	C	-0.302
3	C	-0.302
4	H	0.173
5	H	0.173
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.000	0.000	-2.026	2.026
CHELPG
AIM
ESP

<r²>	57.232
(<r²>)^1/2	7.565

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)