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	hartrees
Energy at 0K	-476.786033
Energy at 298.15K	-476.790361
HF Energy	-476.786033
Nuclear repulsion energy	99.805467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	3047	17.98
2	A₁	1456	1456	3.14
3	A₁	1102	1102	1.70
4	A₁	1011	1011	0.58
5	A₁	586	586	22.81
6	A₂	3119	3119	0.00
7	A₂	1168	1168	0.00
8	A₂	870	870	0.00
9	B₁	3134	3134	5.41
10	B₁	920	920	3.69
11	B₁	815	815	0.37
12	B₂	3048	3048	14.19
13	B₂	1439	1439	0.56
14	B₂	1037	1037	21.56
15	B₂	614	614	0.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.884
C2	0.000	0.743	-0.816
C3	0.000	-0.743	-0.816
H4	-0.917	1.261	-1.086
H5	0.917	1.261	-1.086
H6	0.917	-1.261	-1.086
H7	-0.917	-1.261	-1.086

	S1	C2	C3	H4	H5	H6	H7
S1		1.8552	1.8552	2.5121	2.5121	2.5121	2.5121
C2	1.8552		1.4857	1.0875	1.0875	2.2204	2.2204
C3	1.8552	1.4857		2.2204	2.2204	1.0875	1.0875
H4	2.5121	1.0875	2.2204		1.8346	3.1189	2.5223
H5	2.5121	1.0875	2.2204	1.8346		2.5223	3.1189
H6	2.5121	2.2204	1.0875	3.1189	2.5223		1.8346
H7	2.5121	2.2204	1.0875	2.5223	3.1189	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.396	S1	C2	H4	114.702
S1	C2	H5	114.702	S1	C3	C2	66.396
S1	C3	H6	114.702	S1	C3	H7	114.702
C2	S1	C3	47.209	C2	C3	H6	118.462
C2	C3	H7	118.462	C3	C2	H4	118.462
C3	C2	H5	118.462	H4	C2	H5	115.019
H6	C3	H7	115.019

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/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	-0.273
2	C	-0.421
3	C	-0.421
4	H	0.279
5	H	0.279
6	H	0.279
7	H	0.279

	x	y	z	Total
	0.000	0.000	-1.940	1.940
CHELPG
AIM
ESP

<r²>	57.884
(<r²>)^1/2	7.608

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)