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	hartrees
Energy at 0K	-476.618264
Energy at 298.15K	-476.622743
HF Energy	-476.618264
Nuclear repulsion energy	101.589224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3020	15.01
2	A₁	1491	1433	2.80
3	A₁	1160	1115	1.33
4	A₁	1045	1004	1.11
5	A₁	663	638	23.75
6	A₂	3223	3097	0.00
7	A₂	1194	1147	0.00
8	A₂	903	868	0.00
9	B₁	3237	3111	4.02
10	B₁	963	925	3.84
11	B₁	835	803	0.55
12	B₂	3141	3018	13.04
13	B₂	1466	1409	1.15
14	B₂	1077	1035	25.69
15	B₂	710	682	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.738	-0.791
C3	0.000	-0.738	-0.791
H4	-0.913	1.249	-1.068
H5	0.913	1.249	-1.068
H6	0.913	-1.249	-1.068
H7	-0.913	-1.249	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8093	1.8093	2.4727	2.4727	2.4727	2.4727
C2	1.8093		1.4765	1.0827	1.0827	2.2049	2.2049
C3	1.8093	1.4765		2.2049	2.2049	1.0827	1.0827
H4	2.4727	1.0827	2.2049		1.8269	3.0955	2.4989
H5	2.4727	1.0827	2.2049	1.8269		2.4989	3.0955
H6	2.4727	2.2049	1.0827	3.0955	2.4989		1.8269
H7	2.4727	2.2049	1.0827	2.4989	3.0955	1.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.919	S1	C2	H4	115.208
S1	C2	H5	115.208	S1	C3	C2	65.919
S1	C3	H6	115.208	S1	C3	H7	115.208
C2	S1	C3	48.161	C2	C3	H6	118.174
C2	C3	H7	118.174	C3	C2	H4	118.174
C3	C2	H5	118.174	H4	C2	H5	115.062
H6	C3	H7	115.062

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/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	-0.150
2	C	-0.178
3	C	-0.178
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.000	0.000	-1.939	1.939
CHELPG
AIM
ESP

<r²>	56.000
(<r²>)^1/2	7.483

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)