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	hartrees
Energy at 0K	-476.550872
Energy at 298.15K	-476.555266
HF Energy	-476.550872
Nuclear repulsion energy	100.681620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3030	16.82
2	A₁	1440	1430	3.38
3	A₁	1119	1112	1.34
4	A₁	1005	998	1.01
5	A₁	634	629	20.11
6	A₂	3128	3107	0.00
7	A₂	1152	1144	0.00
8	A₂	870	864	0.00
9	B₁	3143	3121	6.06
10	B₁	925	919	4.24
11	B₁	809	803	0.42
12	B₂	3052	3031	15.67
13	B₂	1420	1410	0.71
14	B₂	1027	1020	25.01
15	B₂	668	664	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.743	-0.800
C3	0.000	-0.743	-0.800
H4	-0.920	1.259	-1.077
H5	0.920	1.259	-1.077
H6	0.920	-1.259	-1.077
H7	-0.920	-1.259	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8278	1.8278	2.4945	2.4945	2.4945	2.4945
C2	1.8278		1.4859	1.0907	1.0907	2.2209	2.2209
C3	1.8278	1.4859		2.2209	2.2209	1.0907	1.0907
H4	2.4945	1.0907	2.2209		1.8399	3.1192	2.5187
H5	2.4945	1.0907	2.2209	1.8399		2.5187	3.1192
H6	2.4945	2.2209	1.0907	3.1192	2.5187		1.8399
H7	2.4945	2.2209	1.0907	2.5187	3.1192	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.016	S1	C2	H4	115.110
S1	C2	H5	115.110	S1	C3	C2	66.016
S1	C3	H6	115.110	S1	C3	H7	115.110
C2	S1	C3	47.967	C2	C3	H6	118.259
C2	C3	H7	118.259	C3	C2	H4	118.259
C3	C2	H5	118.259	H4	C2	H5	115.013
H6	C3	H7	115.013

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.141
2	C	-0.168
3	C	-0.168
4	H	0.119
5	H	0.119
6	H	0.119
7	H	0.119

	x	y	z	Total
	0.000	0.000	-1.882	1.882
CHELPG
AIM
ESP

<r²>	56.823
(<r²>)^1/2	7.538

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)