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	hartrees
Energy at 0K	-476.718447
Energy at 298.15K	-476.722923
HF Energy	-476.718447
Nuclear repulsion energy	101.582793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2999	8.53
2	A₁	1495	1424	4.32
3	A₁	1169	1113	1.65
4	A₁	1048	998	0.20
5	A₁	667	635	23.77
6	A₂	3236	3082	0.00
7	A₂	1188	1132	0.00
8	A₂	895	853	0.00
9	B₁	3249	3094	1.53
10	B₁	961	915	3.78
11	B₁	821	782	0.51
12	B₂	3147	2997	7.83
13	B₂	1467	1397	0.27
14	B₂	1077	1026	27.80
15	B₂	734	699	0.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.740	-0.791
C3	0.000	-0.740	-0.791
H4	-0.914	1.253	-1.065
H5	0.914	1.253	-1.065
H6	0.914	-1.253	-1.065
H7	-0.914	-1.253	-1.065

	S1	C2	C3	H4	H5	H6	H7
S1		1.8084	1.8084	2.4715	2.4715	2.4715	2.4715
C2	1.8084		1.4802	1.0837	1.0837	2.2102	2.2102
C3	1.8084	1.4802		2.2102	2.2102	1.0837	1.0837
H4	2.4715	1.0837	2.2102		1.8286	3.1028	2.5067
H5	2.4715	1.0837	2.2102	1.8286		2.5067	3.1028
H6	2.4715	2.2102	1.0837	3.1028	2.5067		1.8286
H7	2.4715	2.2102	1.0837	2.5067	3.1028	1.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.841	S1	C2	H4	115.115
S1	C2	H5	115.115	S1	C3	C2	65.841
S1	C3	H6	115.115	S1	C3	H7	115.115
C2	S1	C3	48.317	C2	C3	H6	118.267
C2	C3	H7	118.267	C3	C2	H4	118.267
C3	C2	H5	118.267	H4	C2	H5	115.066
H6	C3	H7	115.066

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.158
2	C	-0.245
3	C	-0.245
4	H	0.162
5	H	0.162
6	H	0.162
7	H	0.162

	x	y	z	Total
	0.000	0.000	-1.976	1.976
CHELPG
AIM
ESP

<r²>	55.868
(<r²>)^1/2	7.475

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)