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	hartrees
Energy at 0K	-475.605143
Energy at 298.15K	-475.609727
HF Energy	-475.605143
Nuclear repulsion energy	102.007219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	2978	19.60
2	A₁	1625	1477	3.34
3	A₁	1219	1107	2.06
4	A₁	1139	1035	0.22
5	A₁	665	605	44.59
6	A₂	3353	3047	0.00
7	A₂	1299	1181	0.00
8	A₂	974	885	0.00
9	B₁	3369	3061	4.71
10	B₁	1046	950	2.38
11	B₁	893	811	0.67
12	B₂	3271	2972	14.79
13	B₂	1592	1447	0.62
14	B₂	1200	1090	26.24
15	B₂	742	674	0.51

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.858
C2	0.000	0.736	-0.789
C3	0.000	-0.736	-0.789
H4	-0.904	1.243	-1.064
H5	0.904	1.243	-1.064
H6	0.904	-1.243	-1.064
H7	-0.904	-1.243	-1.064

	S1	C2	C3	H4	H5	H6	H7
S1		1.8037	1.8037	2.4613	2.4613	2.4613	2.4613
C2	1.8037		1.4728	1.0727	1.0727	2.1939	2.1939
C3	1.8037	1.4728		2.1939	2.1939	1.0727	1.0727
H4	2.4613	1.0727	2.1939		1.8087	3.0748	2.4866
H5	2.4613	1.0727	2.1939	1.8087		2.4866	3.0748
H6	2.4613	2.1939	1.0727	3.0748	2.4866		1.8087
H7	2.4613	2.1939	1.0727	2.4866	3.0748	1.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.903	S1	C2	H4	115.301
S1	C2	H5	115.301	S1	C3	C2	65.903
S1	C3	H6	115.301	S1	C3	H7	115.301
C2	S1	C3	48.194	C2	C3	H6	118.198
C2	C3	H7	118.198	C3	C2	H4	118.198
C3	C2	H5	118.198	H4	C2	H5	114.931
H6	C3	H7	114.931

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.256
2	C	-0.135
3	C	-0.135
4	H	0.132
5	H	0.132
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.000	0.000	-2.139	2.139
CHELPG
AIM
ESP

<r²>	55.904
(<r²>)^1/2	7.477

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)