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	hartrees
Energy at 0K	-476.834612
Energy at 298.15K	-476.839076
HF Energy	-476.834612
Nuclear repulsion energy	101.558028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3147	15.45
2	A₁	1496	1496	2.30
3	A₁	1159	1159	1.16
4	A₁	1046	1046	0.96
5	A₁	659	659	24.59
6	A₂	3228	3228	0.00
7	A₂	1197	1197	0.00
8	A₂	904	904	0.00
9	B₁	3242	3242	2.36
10	B₁	963	963	3.21
11	B₁	836	836	0.70
12	B₂	3146	3146	10.40
13	B₂	1470	1470	1.35
14	B₂	1080	1080	22.26
15	B₂	704	704	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.738	-0.793
C3	0.000	-0.738	-0.793
H4	-0.913	1.249	-1.067
H5	0.913	1.249	-1.067
H6	0.913	-1.249	-1.067
H7	-0.913	-1.249	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8112	1.8112	2.4723	2.4723	2.4723	2.4723
C2	1.8112		1.4756	1.0814	1.0814	2.2033	2.2033
C3	1.8112	1.4756		2.2033	2.2033	1.0814	1.0814
H4	2.4723	1.0814	2.2033		1.8254	3.0934	2.4973
H5	2.4723	1.0814	2.2033	1.8254		2.4973	3.0934
H6	2.4723	2.2033	1.0814	3.0934	2.4973		1.8254
H7	2.4723	2.2033	1.0814	2.4973	3.0934	1.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.962	S1	C2	H4	115.111
S1	C2	H5	115.111	S1	C3	C2	65.962
S1	C3	H6	115.111	S1	C3	H7	115.111
C2	S1	C3	48.076	C2	C3	H6	118.191
C2	C3	H7	118.191	C3	C2	H4	118.191
C3	C2	H5	118.191	H4	C2	H5	115.129
H6	C3	H7	115.129

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: mPW1PW91/daug-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	-0.403
2	C	-0.444
3	C	-0.444
4	H	0.323
5	H	0.323
6	H	0.323
7	H	0.323

	x	y	z	Total
	0.000	0.000	-1.941	1.941
CHELPG
AIM
ESP

<r²>	56.066
(<r²>)^1/2	7.488

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)