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	hartrees
Energy at 0K	-476.778342
Energy at 298.15K	-476.782829
HF Energy	-476.778342
Nuclear repulsion energy	101.860248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	10.35
2	A₁	1500	1500	2.65
3	A₁	1159	1159	1.35
4	A₁	1046	1046	1.18
5	A₁	660	660	22.87
6	A₂	3225	3225	0.00
7	A₂	1192	1192	0.00
8	A₂	903	903	0.00
9	B₁	3238	3238	1.55
10	B₁	967	967	3.78
11	B₁	828	828	0.52
12	B₂	3141	3141	8.48
13	B₂	1473	1473	0.72
14	B₂	1079	1079	26.31
15	B₂	733	733	0.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.856
C2	0.000	0.740	-0.787
C3	0.000	-0.740	-0.787
H4	-0.913	1.247	-1.065
H5	0.913	1.247	-1.065
H6	0.913	-1.247	-1.065
H7	-0.913	-1.247	-1.065

	S1	C2	C3	H4	H5	H6	H7
S1		1.8017	1.8017	2.4654	2.4654	2.4654	2.4654
C2	1.8017		1.4802	1.0807	1.0807	2.2046	2.2046
C3	1.8017	1.4802		2.2046	2.2046	1.0807	1.0807
H4	2.4654	1.0807	2.2046		1.8256	3.0913	2.4947
H5	2.4654	1.0807	2.2046	1.8256		2.4947	3.0913
H6	2.4654	2.2046	1.0807	3.0913	2.4947		1.8256
H7	2.4654	2.2046	1.0807	2.4947	3.0913	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.746	S1	C2	H4	115.300
S1	C2	H5	115.300	S1	C3	C2	65.746
S1	C3	H6	115.300	S1	C3	H7	115.300
C2	S1	C3	48.507	C2	C3	H6	117.996
C2	C3	H7	117.996	C3	C2	H4	117.996
C3	C2	H5	117.996	H4	C2	H5	115.275
H6	C3	H7	115.275

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: M06-2X/cc-pV(T+d)Z

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	-0.123
2	C	-0.224
3	C	-0.224
4	H	0.142
5	H	0.142
6	H	0.142
7	H	0.142

	x	y	z	Total
	0.000	0.000	-1.857	1.857
CHELPG
AIM
ESP

<r²>	55.843
(<r²>)^1/2	7.473

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: M06-2X/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)