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	hartrees
Energy at 0K	-88.674861
Energy at 298.15K	-88.679179
HF Energy	-88.674861
Nuclear repulsion energy	56.204328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3053	9.28
2	A₁	1506	1448	0.37
3	A₁	1147	1102	1.49
4	A₁	1066	1025	9.40
5	A₁	562	540	19.52
6	A₂	3273	3146	0.00
7	A₂	1208	1161	0.00
8	A₂	887	853	0.00
9	B₁	3291	3163	13.78
10	B₁	922	886	7.15
11	B₁	844	811	3.15
12	B₂	3170	3047	12.51
13	B₂	1486	1428	8.84
14	B₂	1093	1051	68.73
15	B₂	567	545	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.922
C2	0.000	0.745	-0.858
C3	0.000	-0.745	-0.858
H4	-0.917	1.268	-1.112
H5	0.917	1.268	-1.112
H6	0.917	-1.268	-1.112
H7	-0.917	-1.268	-1.112

	S1	C2	C3	H4	H5	H6	H7
S1		1.9300	1.9300	2.5665	2.5665	2.5665	2.5665
C2	1.9300		1.4909	1.0853	1.0853	2.2270	2.2270
C3	1.9300	1.4909		2.2270	2.2270	1.0853	1.0853
H4	2.5665	1.0853	2.2270		1.8332	3.1295	2.5363
H5	2.5665	1.0853	2.2270	1.8332		2.5363	3.1295
H6	2.5665	2.2270	1.0853	3.1295	2.5363		1.8332
H7	2.5665	2.2270	1.0853	2.5363	3.1295	1.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.279	S1	C2	H4	113.702
S1	C2	H5	113.702	S1	C3	C2	67.279
S1	C3	H6	113.702	S1	C3	H7	113.702
C2	S1	C3	45.442	C2	C3	H6	118.790
C2	C3	H7	118.790	C3	C2	H4	118.790
C3	C2	H5	118.790	H4	C2	H5	115.244
H6	C3	H7	115.244

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/LANL2DZ

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	0.008
2	C	-0.529
3	C	-0.529
4	H	0.262
5	H	0.262
6	H	0.262
7	H	0.262

	x	y	z	Total
	0.000	0.000	-2.486	2.486
CHELPG
AIM
ESP

<r²>	50.960
(<r²>)^1/2	7.139

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)