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	hartrees
Energy at 0K	-476.854499
Energy at 298.15K	-476.858950
HF Energy	-476.854499
Nuclear repulsion energy	101.297212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3115	17.87
2	A₁	1498	1498	3.51
3	A₁	1143	1143	1.11
4	A₁	1045	1045	0.60
5	A₁	644	644	24.04
6	A₂	3194	3194	0.00
7	A₂	1195	1195	0.00
8	A₂	899	899	0.00
9	B₁	3208	3208	5.02
10	B₁	958	958	3.14
11	B₁	826	826	0.52
12	B₂	3114	3114	13.45
13	B₂	1476	1476	0.50
14	B₂	1074	1074	22.07
15	B₂	692	692	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.741	-0.795
C3	0.000	-0.741	-0.795
H4	-0.914	1.253	-1.069
H5	0.914	1.253	-1.069
H6	0.914	-1.253	-1.069
H7	-0.914	-1.253	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8158	1.8158	2.4774	2.4774	2.4774	2.4774
C2	1.8158		1.4818	1.0830	1.0830	2.2106	2.2106
C3	1.8158	1.4818		2.2106	2.2106	1.0830	1.0830
H4	2.4774	1.0830	2.2106		1.8279	3.1021	2.5063
H5	2.4774	1.0830	2.2106	1.8279		2.5063	3.1021
H6	2.4774	2.2106	1.0830	3.1021	2.5063		1.8279
H7	2.4774	2.2106	1.0830	2.5063	3.1021	1.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.919	S1	C2	H4	115.092
S1	C2	H5	115.092	S1	C3	C2	65.919
S1	C3	H6	115.092	S1	C3	H7	115.092
C2	S1	C3	48.162	C2	C3	H6	118.231
C2	C3	H7	118.231	C3	C2	H4	118.231
C3	C2	H5	118.231	H4	C2	H5	115.111
H6	C3	H7	115.111

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/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	-0.248
2	C	-0.082
3	C	-0.082
4	H	0.103
5	H	0.103
6	H	0.103
7	H	0.103

	x	y	z	Total
	0.000	0.000	-1.960	1.960
CHELPG
AIM
ESP

<r²>	56.308
(<r²>)^1/2	7.504

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)