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	hartrees
Energy at 0K	-476.540317
Energy at 298.15K	-476.544799
HF Energy	-476.540317
Nuclear repulsion energy	101.292036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3018	11.98
2	A₁	1507	1439	4.38
3	A₁	1169	1117	3.16
4	A₁	1057	1009	1.35
5	A₁	672	642	26.87
6	A₂	3245	3100	0.00
7	A₂	1192	1139	0.00
8	A₂	912	871	0.00
9	B₁	3257	3112	2.95
10	B₁	971	928	4.34
11	B₁	841	803	1.17
12	B₂	3158	3016	9.74
13	B₂	1475	1409	1.19
14	B₂	1087	1038	41.92
15	B₂	712	680	1.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.741	-0.793
C3	0.000	-0.741	-0.793
H4	-0.916	1.254	-1.074
H5	0.916	1.254	-1.074
H6	0.916	-1.254	-1.074
H7	-0.916	-1.254	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8137	1.8137	2.4823	2.4823	2.4823	2.4823
C2	1.8137		1.4811	1.0869	1.0869	2.2124	2.2124
C3	1.8137	1.4811		2.2124	2.2124	1.0869	1.0869
H4	2.4823	1.0869	2.2124		1.8319	3.1052	2.5073
H5	2.4823	1.0869	2.2124	1.8319		2.5073	3.1052
H6	2.4823	2.2124	1.0869	3.1052	2.5073		1.8319
H7	2.4823	2.2124	1.0869	2.5073	3.1052	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.902	S1	C2	H4	115.396
S1	C2	H5	115.396	S1	C3	C2	65.902
S1	C3	H6	115.396	S1	C3	H7	115.396
C2	S1	C3	48.195	C2	C3	H6	118.173
C2	C3	H7	118.173	C3	C2	H4	118.173
C3	C2	H5	118.173	H4	C2	H5	114.859
H6	C3	H7	114.859

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/6-31+G**

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	-0.047
2	C	-0.387
3	C	-0.387
4	H	0.205
5	H	0.205
6	H	0.205
7	H	0.205

	x	y	z	Total
	0.000	0.000	-2.130	2.130
CHELPG
AIM
ESP

<r²>	56.380
(<r²>)^1/2	7.509

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)