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	hartrees
Energy at 0K	-476.786405
Energy at 298.15K	-476.790874
HF Energy	-476.786405
Nuclear repulsion energy	100.958438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3017	11.68
2	A₁	1514	1445	2.96
3	A₁	1151	1099	2.99
4	A₁	1058	1011	0.67
5	A₁	647	618	29.65
6	A₂	3243	3097	0.00
7	A₂	1208	1154	0.00
8	A₂	903	863	0.00
9	B₁	3257	3110	4.95
10	B₁	962	918	4.33
11	B₁	860	821	0.53
12	B₂	3156	3014	11.20
13	B₂	1484	1417	1.74
14	B₂	1090	1041	45.37
15	B₂	686	655	0.71

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.738	-0.798
C3	0.000	-0.738	-0.798
H4	-0.913	1.249	-1.079
H5	0.913	1.249	-1.079
H6	0.913	-1.249	-1.079
H7	-0.913	-1.249	-1.079

	S1	C2	C3	H4	H5	H6	H7
S1		1.8218	1.8218	2.4862	2.4862	2.4862	2.4862
C2	1.8218		1.4769	1.0831	1.0831	2.2047	2.2047
C3	1.8218	1.4769		2.2047	2.2047	1.0831	1.0831
H4	2.4862	1.0831	2.2047		1.8264	3.0937	2.4970
H5	2.4862	1.0831	2.2047	1.8264		2.4970	3.0937
H6	2.4862	2.2047	1.0831	3.0937	2.4970		1.8264
H7	2.4862	2.2047	1.0831	2.4970	3.0937	1.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.087	S1	C2	H4	115.343
S1	C2	H5	115.343	S1	C3	C2	66.087
S1	C3	H6	115.343	S1	C3	H7	115.343
C2	S1	C3	47.825	C2	C3	H6	118.096
C2	C3	H7	118.096	C3	C2	H4	118.096
C3	C2	H5	118.096	H4	C2	H5	114.950
H6	C3	H7	114.950

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/TZVP

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	-0.091
2	C	-0.290
3	C	-0.290
4	H	0.168
5	H	0.168
6	H	0.168
7	H	0.168

	x	y	z	Total
	0.000	0.000	-2.154	2.154
CHELPG
AIM
ESP

<r²>	56.527
(<r²>)^1/2	7.518

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)