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	hartrees
Energy at 0K	-476.836518
Energy at 298.15K	-476.841000
HF Energy	-476.836518
Nuclear repulsion energy	101.824453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3020	16.12
2	A₁	1494	1432	2.39
3	A₁	1164	1115	1.18
4	A₁	1045	1001	0.79
5	A₁	665	638	23.90
6	A₂	3232	3098	0.00
7	A₂	1194	1144	0.00
8	A₂	903	865	0.00
9	B₁	3246	3111	2.92
10	B₁	962	922	3.04
11	B₁	833	798	0.66
12	B₂	3149	3019	11.14
13	B₂	1468	1407	1.05
14	B₂	1078	1033	21.63
15	B₂	714	684	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.737	-0.791
C3	0.000	-0.737	-0.791
H4	-0.911	1.248	-1.064
H5	0.911	1.248	-1.064
H6	0.911	-1.248	-1.064
H7	-0.911	-1.248	-1.064

	S1	C2	C3	H4	H5	H6	H7
S1		1.8066	1.8066	2.4665	2.4665	2.4665	2.4665
C2	1.8066		1.4733	1.0796	1.0796	2.2004	2.2004
C3	1.8066	1.4733		2.2004	2.2004	1.0796	1.0796
H4	2.4665	1.0796	2.2004		1.8218	3.0895	2.4952
H5	2.4665	1.0796	2.2004	1.8218		2.4952	3.0895
H6	2.4665	2.2004	1.0796	3.0895	2.4952		1.8218
H7	2.4665	2.2004	1.0796	2.4952	3.0895	1.8218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.936	S1	C2	H4	115.094
S1	C2	H5	115.094	S1	C3	C2	65.936
S1	C3	H6	115.094	S1	C3	H7	115.094
C2	S1	C3	48.128	C2	C3	H6	118.248
C2	C3	H7	118.248	C3	C2	H4	118.248
C3	C2	H5	118.248	H4	C2	H5	115.078
H6	C3	H7	115.078

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.042
2	C	-0.622
3	C	-0.622
4	H	0.322
5	H	0.322
6	H	0.322
7	H	0.322

	x	y	z	Total
	0.000	0.000	-1.900	1.900
CHELPG
AIM
ESP

<r²>	55.841
(<r²>)^1/2	7.473

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)