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	hartrees
Energy at 0K	-476.495404
Energy at 298.15K	-476.499793
HF Energy	-476.495404
Nuclear repulsion energy	100.290055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3030	14.41
2	A₁	1455	1438	5.51
3	A₁	1126	1113	3.08
4	A₁	1015	1004	1.32
5	A₁	636	629	23.17
6	A₂	3147	3111	0.00
7	A₂	1151	1137	0.00
8	A₂	877	867	0.00
9	B₁	3160	3124	5.23
10	B₁	932	921	5.19
11	B₁	814	804	1.04
12	B₂	3065	3030	12.25
13	B₂	1429	1413	0.69
14	B₂	1034	1023	41.08
15	B₂	666	658	0.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.873
C2	0.000	0.745	-0.803
C3	0.000	-0.745	-0.803
H4	-0.923	1.264	-1.085
H5	0.923	1.264	-1.085
H6	0.923	-1.264	-1.085
H7	-0.923	-1.264	-1.085

	S1	C2	C3	H4	H5	H6	H7
S1		1.8348	1.8348	2.5066	2.5066	2.5066	2.5066
C2	1.8348		1.4909	1.0952	1.0952	2.2289	2.2289
C3	1.8348	1.4909		2.2289	2.2289	1.0952	1.0952
H4	2.5066	1.0952	2.2289		1.8453	3.1297	2.5277
H5	2.5066	1.0952	2.2289	1.8453		2.5277	3.1297
H6	2.5066	2.2289	1.0952	3.1297	2.5277		1.8453
H7	2.5066	2.2289	1.0952	2.5277	3.1297	1.8453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.029	S1	C2	H4	115.293
S1	C2	H5	115.293	S1	C3	C2	66.029
S1	C3	H6	115.293	S1	C3	H7	115.293
C2	S1	C3	47.943	C2	C3	H6	118.254
C2	C3	H7	118.254	C3	C2	H4	118.254
C3	C2	H5	118.254	H4	C2	H5	114.810
H6	C3	H7	114.810

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/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	-0.022
2	C	-0.397
3	C	-0.397
4	H	0.204
5	H	0.204
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.000	0.000	-2.094	2.094
CHELPG
AIM
ESP

<r²>	57.333
(<r²>)^1/2	7.572

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)