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	hartrees
Energy at 0K	-476.602584
Energy at 298.15K	-476.607055
HF Energy	-476.602584
Nuclear repulsion energy	101.160280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3020	12.81
2	A₁	1499	1439	3.41
3	A₁	1160	1114	2.74
4	A₁	1050	1008	0.75
5	A₁	660	634	26.45
6	A₂	3229	3101	0.00
7	A₂	1194	1147	0.00
8	A₂	900	864	0.00
9	B₁	3244	3114	4.74
10	B₁	962	924	4.87
11	B₁	842	808	0.64
12	B₂	3144	3019	11.44
13	B₂	1471	1413	1.43
14	B₂	1076	1033	47.69
15	B₂	698	671	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.738	-0.798
C3	0.000	-0.738	-0.798
H4	-0.914	1.250	-1.074
H5	0.914	1.250	-1.074
H6	0.914	-1.250	-1.074
H7	-0.914	-1.250	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8208	1.8208	2.4831	2.4831	2.4831	2.4831
C2	1.8208		1.4766	1.0838	1.0838	2.2062	2.2062
C3	1.8208	1.4766		2.2062	2.2062	1.0838	1.0838
H4	2.4831	1.0838	2.2062		1.8287	3.0981	2.5008
H5	2.4831	1.0838	2.2062	1.8287		2.5008	3.0981
H6	2.4831	2.2062	1.0838	3.0981	2.5008		1.8287
H7	2.4831	2.2062	1.0838	2.5008	3.0981	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.079	S1	C2	H4	115.125
S1	C2	H5	115.125	S1	C3	C2	66.079
S1	C3	H6	115.125	S1	C3	H7	115.125
C2	S1	C3	47.842	C2	C3	H6	118.199
C2	C3	H7	118.199	C3	C2	H4	118.199
C3	C2	H5	118.199	H4	C2	H5	115.055
H6	C3	H7	115.055

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/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	-0.101
2	C	-0.293
3	C	-0.293
4	H	0.172
5	H	0.172
6	H	0.172
7	H	0.172

	x	y	z	Total
	0.000	0.000	-2.094	2.094
CHELPG
AIM
ESP

<r²>	56.394
(<r²>)^1/2	7.510

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)