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	hartrees
Energy at 0K	-476.828416
Energy at 298.15K	-476.832895
HF Energy	-476.828416
Nuclear repulsion energy	101.783160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	15.48
2	A₁	1497	1497	2.42
3	A₁	1160	1160	1.03
4	A₁	1048	1048	1.04
5	A₁	662	662	23.95
6	A₂	3223	3223	0.00
7	A₂	1195	1195	0.00
8	A₂	904	904	0.00
9	B₁	3237	3237	2.58
10	B₁	966	966	3.31
11	B₁	837	837	0.71
12	B₂	3140	3140	10.40
13	B₂	1471	1471	1.35
14	B₂	1082	1082	22.75
15	B₂	711	711	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.858
C2	0.000	0.738	-0.788
C3	0.000	-0.738	-0.788
H4	-0.912	1.249	-1.066
H5	0.912	1.249	-1.066
H6	0.912	-1.249	-1.066
H7	-0.912	-1.249	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8043	1.8043	2.4686	2.4686	2.4686	2.4686
C2	1.8043		1.4763	1.0817	1.0817	2.2039	2.2039
C3	1.8043	1.4763		2.2039	2.2039	1.0817	1.0817
H4	2.4686	1.0817	2.2039		1.8246	3.0929	2.4974
H5	2.4686	1.0817	2.2039	1.8246		2.4974	3.0929
H6	2.4686	2.2039	1.0817	3.0929	2.4974		1.8246
H7	2.4686	2.2039	1.0817	2.4974	3.0929	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.852	S1	C2	H4	115.304
S1	C2	H5	115.304	S1	C3	C2	65.852
S1	C3	H6	115.304	S1	C3	H7	115.304
C2	S1	C3	48.297	C2	C3	H6	118.164
C2	C3	H7	118.164	C3	C2	H4	118.164
C3	C2	H5	118.164	H4	C2	H5	114.996
H6	C3	H7	114.996

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.217
2	C	-0.151
3	C	-0.151
4	H	0.130
5	H	0.130
6	H	0.130
7	H	0.130

	x	y	z	Total
	0.000	0.000	-1.902	1.902
CHELPG
AIM
ESP

<r²>	55.888
(<r²>)^1/2	7.476

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)