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	hartrees
Energy at 0K	-471.233549
Energy at 298.15K	-471.238073
HF Energy	-471.233549
Nuclear repulsion energy	101.151077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3404	3006	0.15
2	A₁	1656	1463	2.44
3	A₁	1274	1125	0.15
4	A₁	1152	1017	0.10
5	A₁	835	738	5.59
6	A₂	3541	3127	0.00
7	A₂	1277	1128	0.00
8	A₂	986	871	0.00
9	B₁	3549	3134	1.14
10	B₁	1065	941	0.02
11	B₁	906	800	0.19
12	B₂	3398	3001	1.05
13	B₂	1635	1444	0.00
14	B₂	1208	1067	17.94
15	B₂	872	770	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.856
C2	0.000	0.759	-0.774
C3	0.000	-0.759	-0.774
H4	-0.914	1.266	-1.104
H5	0.914	1.266	-1.104
H6	0.914	-1.266	-1.104
H7	-0.914	-1.266	-1.104

	S1	C2	C3	H4	H5	H6	H7
S1		1.7978	1.7978	2.5064	2.5064	2.5064	2.5064
C2	1.7978		1.5177	1.0965	1.0965	2.2464	2.2464
C3	1.7978	1.5177		2.2464	2.2464	1.0965	1.0965
H4	2.5064	1.0965	2.2464		1.8281	3.1235	2.5327
H5	2.5064	1.0965	2.2464	1.8281		2.5327	3.1235
H6	2.5064	2.2464	1.0965	3.1235	2.5327		1.8281
H7	2.5064	2.2464	1.0965	2.5327	3.1235	1.8281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.033	S1	C2	H4	117.945
S1	C2	H5	117.945	S1	C3	C2	65.033
S1	C3	H6	117.945	S1	C3	H7	117.945
C2	S1	C3	49.934	C2	C3	H6	117.572
C2	C3	H7	117.572	C3	C2	H4	117.572
C3	C2	H5	117.572	H4	C2	H5	112.943
H6	C3	H7	112.943

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/STO-3G

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	0.115
2	C	-0.233
3	C	-0.233
4	H	0.088
5	H	0.088
6	H	0.088
7	H	0.088

	x	y	z	Total
	0.000	0.000	-0.720	0.720
CHELPG
AIM
ESP

<r²>	54.926
(<r²>)^1/2	7.411

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)