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	hartrees
Energy at 0K	-23.217650
Energy at 298.15K	-23.222227
HF Energy	-23.217650
Nuclear repulsion energy	37.792401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	2985	21.43
2	A₁	1636	1478	5.81
3	A₁	1221	1103	7.37
4	A₁	1141	1031	0.00
5	A₁	678	613	51.31
6	A₂	3390	3062	0.00
7	A₂	1299	1173	0.00
8	A₂	977	882	0.00
9	B₁	3405	3076	17.42
10	B₁	1047	946	3.48
11	B₁	889	803	0.36
12	B₂	3296	2978	23.51
13	B₂	1597	1442	0.00
14	B₂	1190	1075	43.67
15	B₂	734	663	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.172
C2	0.000	0.741	-0.496
C3	0.000	-0.741	-0.496
H4	-0.908	1.253	-0.767
H5	0.908	1.253	-0.767
H6	0.908	-1.253	-0.767
H7	-0.908	-1.253	-0.767

	S1	C2	C3	H4	H5	H6	H7
S1		1.8253	1.8253	2.4805	2.4805	2.4805	2.4805
C2	1.8253		1.4829	1.0767	1.0767	2.2077	2.2077
C3	1.8253	1.4829		2.2077	2.2077	1.0767	1.0767
H4	2.4805	1.0767	2.2077		1.8161	3.0941	2.5051
H5	2.4805	1.0767	2.2077	1.8161		2.5051	3.0941
H6	2.4805	2.2077	1.0767	3.0941	2.5051		1.8161
H7	2.4805	2.2077	1.0767	2.5051	3.0941	1.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.034	S1	C2	H4	115.013
S1	C2	H5	115.013	S1	C3	C2	66.034
S1	C3	H6	115.013	S1	C3	H7	115.013
C2	S1	C3	47.933	C2	C3	H6	118.340
C2	C3	H7	118.340	C3	C2	H4	118.340
C3	C2	H5	118.340	H4	C2	H5	114.999
H6	C3	H7	114.999

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/CEP-121G*

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	-0.154
2	C	-0.330
3	C	-0.330
4	H	0.204
5	H	0.204
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.000	0.000	-2.405	2.405
CHELPG
AIM
ESP

<r²>	42.432
(<r²>)^1/2	6.514

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)