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	hartrees
Energy at 0K	-476.547270
Energy at 298.15K	-476.551662
HF Energy	-476.547270
Nuclear repulsion energy	100.871642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	3022	16.97
2	A₁	1439	1428	2.84
3	A₁	1121	1112	1.03
4	A₁	1006	998	1.04
5	A₁	633	628	20.28
6	A₂	3125	3099	0.00
7	A₂	1151	1141	0.00
8	A₂	871	864	0.00
9	B₁	3139	3114	3.72
10	B₁	927	919	3.90
11	B₁	810	803	0.55
12	B₂	3047	3022	11.93
13	B₂	1418	1407	1.05
14	B₂	1030	1022	22.08
15	B₂	671	665	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.743	-0.797
C3	0.000	-0.743	-0.797
H4	-0.920	1.259	-1.075
H5	0.920	1.259	-1.075
H6	0.920	-1.259	-1.075
H7	-0.920	-1.259	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8225	1.8225	2.4906	2.4906	2.4906	2.4906
C2	1.8225		1.4852	1.0908	1.0908	2.2201	2.2201
C3	1.8225	1.4852		2.2201	2.2201	1.0908	1.0908
H4	2.4906	1.0908	2.2201		1.8398	3.1180	2.5174
H5	2.4906	1.0908	2.2201	1.8398		2.5174	3.1180
H6	2.4906	2.2201	1.0908	3.1180	2.5174		1.8398
H7	2.4906	2.2201	1.0908	2.5174	3.1180	1.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.954	S1	C2	H4	115.181
S1	C2	H5	115.181	S1	C3	C2	65.954
S1	C3	H6	115.181	S1	C3	H7	115.181
C2	S1	C3	48.092	C2	C3	H6	118.237
C2	C3	H7	118.237	C3	C2	H4	118.237
C3	C2	H5	118.237	H4	C2	H5	114.990
H6	C3	H7	114.990

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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	-0.236
2	C	-0.145
3	C	-0.145
4	H	0.132
5	H	0.132
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.000	0.000	-1.862	1.862
CHELPG
AIM
ESP

<r²>	56.793
(<r²>)^1/2	7.536

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)