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	hartrees
Energy at 0K	-474.389406
Energy at 298.15K	-474.393707
HF Energy	-474.389406
Nuclear repulsion energy	97.097751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3068	3.13
2	A₁	1526	1472	2.85
3	A₁	1114	1075	0.96
4	A₁	1060	1023	4.39
5	A₁	551	532	23.94
6	A₂	3266	3151	0.00
7	A₂	1225	1182	0.00
8	A₂	839	809	0.00
9	B₁	3286	3170	1.69
10	B₁	906	875	2.12
11	B₁	858	827	3.89
12	B₂	3177	3066	4.07
13	B₂	1507	1454	6.25
14	B₂	1083	1045	43.26
15	B₂	557	537	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.930
C2	0.000	0.741	-0.869
C3	0.000	-0.741	-0.869
H4	-0.920	1.257	-1.111
H5	0.920	1.257	-1.111
H6	0.920	-1.257	-1.111
H7	-0.920	-1.257	-1.111

	S1	C2	C3	H4	H5	H6	H7
S1		1.9449	1.9449	2.5675	2.5675	2.5675	2.5675
C2	1.9449		1.4812	1.0826	1.0826	2.2127	2.2127
C3	1.9449	1.4812		2.2127	2.2127	1.0826	1.0826
H4	2.5675	1.0826	2.2127		1.8400	3.1157	2.5143
H5	2.5675	1.0826	2.2127	1.8400		2.5143	3.1157
H6	2.5675	2.2127	1.0826	3.1157	2.5143		1.8400
H7	2.5675	2.2127	1.0826	2.5143	3.1157	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.618	S1	C2	H4	112.881
S1	C2	H5	112.881	S1	C3	C2	67.618
S1	C3	H6	112.881	S1	C3	H7	112.881
C2	S1	C3	44.764	C2	C3	H6	118.499
C2	C3	H7	118.499	C3	C2	H4	118.499
C3	C2	H5	118.499	H4	C2	H5	116.379
H6	C3	H7	116.379

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/3-21G

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	0.110
2	C	-0.553
3	C	-0.553
4	H	0.249
5	H	0.249
6	H	0.249
7	H	0.249

	x	y	z	Total
	0.000	0.000	-2.428	2.428
CHELPG
AIM
ESP

<r²>	60.279
(<r²>)^1/2	7.764

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)