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	hartrees
Energy at 0K	-476.776504
Energy at 298.15K	-476.780989
HF Energy	-476.776504
Nuclear repulsion energy	101.660539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3000	9.94
2	A₁	1501	1433	2.54
3	A₁	1161	1109	1.58
4	A₁	1049	1002	1.07
5	A₁	660	630	23.37
6	A₂	3225	3080	0.00
7	A₂	1194	1140	0.00
8	A₂	903	862	0.00
9	B₁	3238	3092	1.50
10	B₁	965	921	3.70
11	B₁	830	792	0.54
12	B₂	3140	2999	8.26
13	B₂	1474	1408	0.81
14	B₂	1080	1031	26.36
15	B₂	728	695	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.739	-0.791
C3	0.000	-0.739	-0.791
H4	-0.912	1.250	-1.065
H5	0.912	1.250	-1.065
H6	0.912	-1.250	-1.065
H7	-0.912	-1.250	-1.065

	S1	C2	C3	H4	H5	H6	H7
S1		1.8085	1.8085	2.4693	2.4693	2.4693	2.4693
C2	1.8085		1.4778	1.0808	1.0808	2.2050	2.2050
C3	1.8085	1.4778		2.2050	2.2050	1.0808	1.0808
H4	2.4693	1.0808	2.2050		1.8244	3.0946	2.4996
H5	2.4693	1.0808	2.2050	1.8244		2.4996	3.0946
H6	2.4693	2.2050	1.0808	3.0946	2.4996		1.8244
H7	2.4693	2.2050	1.0808	2.4996	3.0946	1.8244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.886	S1	C2	H4	115.105
S1	C2	H5	115.105	S1	C3	C2	65.886
S1	C3	H6	115.105	S1	C3	H7	115.105
C2	S1	C3	48.228	C2	C3	H6	118.213
C2	C3	H7	118.213	C3	C2	H4	118.213
C3	C2	H5	118.213	H4	C2	H5	115.135
H6	C3	H7	115.135

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: M06-2X/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	-0.119
2	C	-0.228
3	C	-0.228
4	H	0.144
5	H	0.144
6	H	0.144
7	H	0.144

	x	y	z	Total
	0.000	0.000	-1.895	1.895
CHELPG
AIM
ESP

<r²>	56.016
(<r²>)^1/2	7.484

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)