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	hartrees
Energy at 0K	-476.753267
Energy at 298.15K	-476.757732
HF Energy	-476.753267
Nuclear repulsion energy	101.126571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3015	15.33
2	A₁	1496	1440	3.96
3	A₁	1159	1116	3.15
4	A₁	1047	1009	0.38
5	A₁	655	631	26.65
6	A₂	3212	3093	0.00
7	A₂	1187	1144	0.00
8	A₂	906	873	0.00
9	B₁	3226	3107	6.58
10	B₁	966	930	9.72
11	B₁	841	810	0.82
12	B₂	3128	3013	13.64
13	B₂	1467	1412	1.51
14	B₂	1076	1036	43.73
15	B₂	689	664	0.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.739	-0.797
C3	0.000	-0.739	-0.797
H4	-0.915	1.252	-1.074
H5	0.915	1.252	-1.074
H6	0.915	-1.252	-1.074
H7	-0.915	-1.252	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8204	1.8204	2.4842	2.4842	2.4842	2.4842
C2	1.8204		1.4787	1.0849	1.0849	2.2091	2.2091
C3	1.8204	1.4787		2.2091	2.2091	1.0849	1.0849
H4	2.4842	1.0849	2.2091		1.8299	3.1016	2.5042
H5	2.4842	1.0849	2.2091	1.8299		2.5042	3.1016
H6	2.4842	2.2091	1.0849	3.1016	2.5042		1.8299
H7	2.4842	2.2091	1.0849	2.5042	3.1016	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.037	S1	C2	H4	115.177
S1	C2	H5	115.177	S1	C3	C2	66.037
S1	C3	H6	115.177	S1	C3	H7	115.177
C2	S1	C3	47.926	C2	C3	H6	118.206
C2	C3	H7	118.206	C3	C2	H4	118.206
C3	C2	H5	118.206	H4	C2	H5	115.003
H6	C3	H7	115.003

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/6-311G**

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	-0.012
2	C	-0.348
3	C	-0.348
4	H	0.177
5	H	0.177
6	H	0.177
7	H	0.177

	x	y	z	Total
	0.000	0.000	-2.106	2.106
CHELPG
AIM
ESP

<r²>	56.526
(<r²>)^1/2	7.518

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)