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	hartrees
Energy at 0K	-475.297601
Energy at 298.15K	-475.302008
HF Energy	-475.297601
Nuclear repulsion energy	101.603898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3015	8.94
2	A₁	1418	1395	3.44
3	A₁	1152	1134	1.25
4	A₁	993	977	0.84
5	A₁	671	660	17.55
6	A₂	3150	3099	0.00
7	A₂	1138	1120	0.00
8	A₂	856	842	0.00
9	B₁	3163	3113	0.52
10	B₁	918	903	5.05
11	B₁	801	788	0.76
12	B₂	3065	3016	6.74
13	B₂	1392	1370	1.79
14	B₂	1017	1000	27.09
15	B₂	705	693	0.27

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.858
C2	0.000	0.738	-0.787
C3	0.000	-0.738	-0.787
H4	-0.922	1.255	-1.070
H5	0.922	1.255	-1.070
H6	0.922	-1.255	-1.070
H7	-0.922	-1.255	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8028	1.8028	2.4787	2.4787	2.4787	2.4787
C2	1.8028		1.4758	1.0946	1.0946	2.2142	2.2142
C3	1.8028	1.4758		2.2142	2.2142	1.0946	1.0946
H4	2.4787	1.0946	2.2142		1.8443	3.1149	2.5102
H5	2.4787	1.0946	2.2142	1.8443		2.5102	3.1149
H6	2.4787	2.2142	1.0946	3.1149	2.5102		1.8443
H7	2.4787	2.2142	1.0946	2.5102	3.1149	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.839	S1	C2	H4	115.441
S1	C2	H5	115.441	S1	C3	C2	65.839
S1	C3	H6	115.441	S1	C3	H7	115.441
C2	S1	C3	48.321	C2	C3	H6	118.199
C2	C3	H7	118.199	C3	C2	H4	118.199
C3	C2	H5	118.199	H4	C2	H5	114.797
H6	C3	H7	114.797

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.187
2	C	-0.258
3	C	-0.258
4	H	0.176
5	H	0.176
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	-1.972	1.972
CHELPG
AIM
ESP

<r²>	55.803
(<r²>)^1/2	7.470

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)