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	hartrees
Energy at 0K	-476.481033
Energy at 298.15K	-476.485452
HF Energy	-476.481033
Nuclear repulsion energy	98.390663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3063	4.13
2	A₁	1533	1466	2.02
3	A₁	1178	1126	2.34
4	A₁	1090	1042	4.78
5	A₁	610	583	23.42
6	A₂	3295	3150	0.00
7	A₂	1229	1175	0.00
8	A₂	906	866	0.00
9	B₁	3312	3166	3.18
10	B₁	942	901	5.40
11	B₁	867	829	1.74
12	B₂	3200	3058	4.68
13	B₂	1511	1444	6.52
14	B₂	1121	1071	45.34
15	B₂	626	598	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.909
C2	0.000	0.738	-0.845
C3	0.000	-0.738	-0.845
H4	-0.915	1.260	-1.101
H5	0.915	1.260	-1.101
H6	0.915	-1.260	-1.101
H7	-0.915	-1.260	-1.101

	S1	C2	C3	H4	H5	H6	H7
S1		1.9034	1.9034	2.5429	2.5429	2.5429	2.5429
C2	1.9034		1.4767	1.0840	1.0840	2.2126	2.2126
C3	1.9034	1.4767		2.2126	2.2126	1.0840	1.0840
H4	2.5429	1.0840	2.2126		1.8305	3.1142	2.5195
H5	2.5429	1.0840	2.2126	1.8305		2.5195	3.1142
H6	2.5429	2.2126	1.0840	3.1142	2.5195		1.8305
H7	2.5429	2.2126	1.0840	2.5195	3.1142	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.175	S1	C2	H4	113.848
S1	C2	H5	113.848	S1	C3	C2	67.175
S1	C3	H6	113.848	S1	C3	H7	113.848
C2	S1	C3	45.650	C2	C3	H6	118.749
C2	C3	H7	118.749	C3	C2	H4	118.749
C3	C2	H5	118.749	H4	C2	H5	115.196
H6	C3	H7	115.196

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/6-31G

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	0.108
2	C	-0.505
3	C	-0.505
4	H	0.225
5	H	0.225
6	H	0.225
7	H	0.225

	x	y	z	Total
	0.000	0.000	-2.502	2.502
CHELPG
AIM
ESP

<r²>	58.933
(<r²>)^1/2	7.677

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)