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	hartrees
Energy at 0K	-476.851507
Energy at 298.15K	-476.855925
HF Energy	-476.851507
Nuclear repulsion energy	100.839653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3124	16.09
2	A₁	1497	1497	2.64
3	A₁	1141	1141	1.60
4	A₁	1045	1045	0.68
5	A₁	621	621	25.46
6	A₂	3200	3200	0.00
7	A₂	1200	1200	0.00
8	A₂	899	899	0.00
9	B₁	3215	3215	3.48
10	B₁	954	954	3.30
11	B₁	837	837	0.53
12	B₂	3123	3123	11.77
13	B₂	1475	1475	0.94
14	B₂	1078	1078	22.51
15	B₂	661	661	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.872
C2	0.000	0.739	-0.804
C3	0.000	-0.739	-0.804
H4	-0.912	1.252	-1.076
H5	0.912	1.252	-1.076
H6	0.912	-1.252	-1.076
H7	-0.912	-1.252	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8311	1.8311	2.4884	2.4884	2.4884	2.4884
C2	1.8311		1.4772	1.0812	1.0812	2.2063	2.2063
C3	1.8311	1.4772		2.2063	2.2063	1.0812	1.0812
H4	2.4884	1.0812	2.2063		1.8238	3.0976	2.5038
H5	2.4884	1.0812	2.2063	1.8238		2.5038	3.0976
H6	2.4884	2.2063	1.0812	3.0976	2.5038		1.8238
H7	2.4884	2.2063	1.0812	2.5038	3.0976	1.8238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.212	S1	C2	H4	114.945
S1	C2	H5	114.945	S1	C3	C2	66.212
S1	C3	H6	114.945	S1	C3	H7	114.945
C2	S1	C3	47.577	C2	C3	H6	118.343
C2	C3	H7	118.343	C3	C2	H4	118.343
C3	C2	H5	118.343	H4	C2	H5	114.998
H6	C3	H7	114.998

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/daug-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	-0.242
2	C	-0.543
3	C	-0.543
4	H	0.332
5	H	0.332
6	H	0.332
7	H	0.332

	x	y	z	Total
	0.000	0.000	-1.962	1.962
CHELPG
AIM
ESP

<r²>	56.870
(<r²>)^1/2	7.541

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)