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	hartrees
Energy at 0K	-475.589960
Energy at 298.15K	-475.594549
HF Energy	-475.589960
Nuclear repulsion energy	101.632458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	2985	17.33
2	A₁	1630	1480	4.33
3	A₁	1228	1116	5.84
4	A₁	1142	1038	0.00
5	A₁	671	609	51.41
6	A₂	3365	3057	0.00
7	A₂	1299	1180	0.00
8	A₂	985	895	0.00
9	B₁	3381	3072	9.48
10	B₁	1052	955	7.51
11	B₁	901	818	0.45
12	B₂	3279	2979	16.02
13	B₂	1592	1446	0.77
14	B₂	1198	1088	44.13
15	B₂	734	667	0.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.736	-0.795
C3	0.000	-0.736	-0.795
H4	-0.907	1.244	-1.066
H5	0.907	1.244	-1.066
H6	0.907	-1.244	-1.066
H7	-0.907	-1.244	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8139	1.8139	2.4684	2.4684	2.4684	2.4684
C2	1.8139		1.4721	1.0745	1.0745	2.1951	2.1951
C3	1.8139	1.4721		2.1951	2.1951	1.0745	1.0745
H4	2.4684	1.0745	2.1951		1.8139	3.0797	2.4888
H5	2.4684	1.0745	2.1951	1.8139		2.4888	3.0797
H6	2.4684	2.1951	1.0745	3.0797	2.4888		1.8139
H7	2.4684	2.1951	1.0745	2.4888	3.0797	1.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.059	S1	C2	H4	115.014
S1	C2	H5	115.014	S1	C3	C2	66.059
S1	C3	H6	115.014	S1	C3	H7	115.014
C2	S1	C3	47.882	C2	C3	H6	118.235
C2	C3	H7	118.235	C3	C2	H4	118.235
C3	C2	H5	118.235	H4	C2	H5	115.135
H6	C3	H7	115.135

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/6-311G**

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	-0.044
2	C	-0.279
3	C	-0.279
4	H	0.151
5	H	0.151
6	H	0.151
7	H	0.151

	x	y	z	Total
	0.000	0.000	-2.363	2.363
CHELPG
AIM
ESP

<r²>	56.323
(<r²>)^1/2	7.505

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)