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	hartrees
Energy at 0K	-476.781439
Energy at 298.15K	-476.785785
HF Energy	-476.781439
Nuclear repulsion energy	100.050346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3023	17.68
2	A₁	1457	1449	3.44
3	A₁	1101	1095	1.50
4	A₁	1014	1008	0.63
5	A₁	590	586	22.33
6	A₂	3113	3096	0.00
7	A₂	1165	1159	0.00
8	A₂	872	867	0.00
9	B₁	3128	3111	5.35
10	B₁	923	918	3.82
11	B₁	817	813	0.39
12	B₂	3040	3023	14.01
13	B₂	1439	1431	0.55
14	B₂	1040	1034	22.39
15	B₂	621	617	0.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.880
C2	0.000	0.743	-0.811
C3	0.000	-0.743	-0.811
H4	-0.917	1.262	-1.084
H5	0.917	1.262	-1.084
H6	0.917	-1.262	-1.084
H7	-0.917	-1.262	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8470	1.8470	2.5078	2.5078	2.5078	2.5078
C2	1.8470		1.4869	1.0880	1.0880	2.2216	2.2216
C3	1.8470	1.4869		2.2216	2.2216	1.0880	1.0880
H4	2.5078	1.0880	2.2216		1.8338	3.1192	2.5231
H5	2.5078	1.0880	2.2216	1.8338		2.5231	3.1192
H6	2.5078	2.2216	1.0880	3.1192	2.5231		1.8338
H7	2.5078	2.2216	1.0880	2.5231	3.1192	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.264	S1	C2	H4	114.927
S1	C2	H5	114.927	S1	C3	C2	66.264
S1	C3	H6	114.927	S1	C3	H7	114.927
C2	S1	C3	47.471	C2	C3	H6	118.437
C2	C3	H7	118.437	C3	C2	H4	118.437
C3	C2	H5	118.437	H4	C2	H5	114.863
H6	C3	H7	114.863

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/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	-0.231
2	C	-0.210
3	C	-0.210
4	H	0.163
5	H	0.163
6	H	0.163
7	H	0.163

	x	y	z	Total
	0.000	0.000	-1.902	1.902
CHELPG
AIM
ESP

<r²>	57.667
(<r²>)^1/2	7.594

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)