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	hartrees
Energy at 0K	-476.615946
Energy at 298.15K	-476.620420
HF Energy	-476.615946
Nuclear repulsion energy	101.815611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	15.33
2	A₁	1491	1491	2.87
3	A₁	1159	1159	1.14
4	A₁	1044	1044	1.06
5	A₁	665	665	23.47
6	A₂	3223	3223	0.00
7	A₂	1191	1191	0.00
8	A₂	904	904	0.00
9	B₁	3238	3238	4.00
10	B₁	965	965	4.22
11	B₁	835	835	0.55
12	B₂	3140	3140	12.59
13	B₂	1466	1466	0.96
14	B₂	1076	1076	27.68
15	B₂	716	716	0.76

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.857
C2	0.000	0.739	-0.787
C3	0.000	-0.739	-0.787
H4	-0.913	1.249	-1.067
H5	0.913	1.249	-1.067
H6	0.913	-1.249	-1.067
H7	-0.913	-1.249	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8023	1.8023	2.4688	2.4688	2.4688	2.4688
C2	1.8023		1.4777	1.0829	1.0829	2.2055	2.2055
C3	1.8023	1.4777		2.2055	2.2055	1.0829	1.0829
H4	2.4688	1.0829	2.2055		1.8266	3.0947	2.4982
H5	2.4688	1.0829	2.2055	1.8266		2.4982	3.0947
H6	2.4688	2.2055	1.0829	3.0947	2.4982		1.8266
H7	2.4688	2.2055	1.0829	2.4982	3.0947	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.798	S1	C2	H4	115.393
S1	C2	H5	115.393	S1	C3	C2	65.798
S1	C3	H6	115.393	S1	C3	H7	115.393
C2	S1	C3	48.405	C2	C3	H6	118.109
C2	C3	H7	118.109	C3	C2	H4	118.109
C3	C2	H5	118.109	H4	C2	H5	114.993
H6	C3	H7	114.993

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.154
2	C	-0.126
3	C	-0.126
4	H	0.101
5	H	0.101
6	H	0.101
7	H	0.101

	x	y	z	Total
	0.000	0.000	-1.895	1.895
CHELPG
AIM
ESP

<r²>	55.816
(<r²>)^1/2	7.471

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)