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	hartrees
Energy at 0K	-476.783573
Energy at 298.15K	-476.788050
HF Energy	-476.783573
Nuclear repulsion energy	101.157467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3011	14.18
2	A₁	1512	1446	3.29
3	A₁	1157	1106	3.35
4	A₁	1058	1012	0.36
5	A₁	652	623	30.11
6	A₂	3231	3091	0.00
7	A₂	1202	1150	0.00
8	A₂	912	872	0.00
9	B₁	3245	3104	6.62
10	B₁	970	928	8.76
11	B₁	858	821	0.75
12	B₂	3145	3008	13.48
13	B₂	1479	1415	1.94
14	B₂	1092	1045	42.99
15	B₂	691	661	0.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.739	-0.796
C3	0.000	-0.739	-0.796
H4	-0.914	1.249	-1.076
H5	0.914	1.249	-1.076
H6	0.914	-1.249	-1.076
H7	-0.914	-1.249	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8184	1.8184	2.4834	2.4834	2.4834	2.4834
C2	1.8184		1.4774	1.0841	1.0841	2.2062	2.2062
C3	1.8184	1.4774		2.2062	2.2062	1.0841	1.0841
H4	2.4834	1.0841	2.2062		1.8287	3.0965	2.4988
H5	2.4834	1.0841	2.2062	1.8287		2.4988	3.0965
H6	2.4834	2.2062	1.0841	3.0965	2.4988		1.8287
H7	2.4834	2.2062	1.0841	2.4988	3.0965	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.030	S1	C2	H4	115.310
S1	C2	H5	115.310	S1	C3	C2	66.030
S1	C3	H6	115.310	S1	C3	H7	115.310
C2	S1	C3	47.940	C2	C3	H6	118.101
C2	C3	H7	118.101	C3	C2	H4	118.101
C3	C2	H5	118.101	H4	C2	H5	115.003
H6	C3	H7	115.003

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/6-311G**

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	-0.009
2	C	-0.342
3	C	-0.342
4	H	0.173
5	H	0.173
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.000	0.000	-2.140	2.140
CHELPG
AIM
ESP

<r²>	56.504
(<r²>)^1/2	7.517

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)