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	hartrees
Energy at 0K	-475.339062
Energy at 298.15K	-475.343479
HF Energy	-475.339062
Nuclear repulsion energy	101.424083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3019	11.49
2	A₁	1429	1411	2.67
3	A₁	1152	1138	2.51
4	A₁	1001	988	1.45
5	A₁	663	655	20.13
6	A₂	3140	3102	0.00
7	A₂	1137	1123	0.00
8	A₂	870	859	0.00
9	B₁	3154	3115	1.32
10	B₁	930	919	12.40
11	B₁	812	802	1.21
12	B₂	3057	3019	7.45
13	B₂	1398	1381	4.25
14	B₂	1026	1013	49.51
15	B₂	690	682	0.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.736	-0.792
C3	0.000	-0.736	-0.792
H4	-0.922	1.251	-1.073
H5	0.922	1.251	-1.073
H6	0.922	-1.251	-1.073
H7	-0.922	-1.251	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8101	1.8101	2.4819	2.4819	2.4819	2.4819
C2	1.8101		1.4723	1.0929	1.0929	2.2084	2.2084
C3	1.8101	1.4723		2.2084	2.2084	1.0929	1.0929
H4	2.4819	1.0929	2.2084		1.8442	3.1078	2.5014
H5	2.4819	1.0929	2.2084	1.8442		2.5014	3.1078
H6	2.4819	2.2084	1.0929	3.1078	2.5014		1.8442
H7	2.4819	2.2084	1.0929	2.5014	3.1078	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.003	S1	C2	H4	115.269
S1	C2	H5	115.269	S1	C3	C2	66.003
S1	C3	H6	115.269	S1	C3	H7	115.269
C2	S1	C3	47.993	C2	C3	H6	118.088
C2	C3	H7	118.088	C3	C2	H4	118.088
C3	C2	H5	118.088	H4	C2	H5	115.078
H6	C3	H7	115.078

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: LSDA/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	0.028
2	C	-0.420
3	C	-0.420
4	H	0.203
5	H	0.203
6	H	0.203
7	H	0.203

	x	y	z	Total
	0.000	0.000	-2.020	2.020
CHELPG
AIM
ESP

<r²>	56.422
(<r²>)^1/2	7.511

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)