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	hartrees
Energy at 0K	-476.806073
Energy at 298.15K	-476.810475
HF Energy	-476.806073
Nuclear repulsion energy	100.957167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3062	21.65
2	A₁	1463	1463	4.03
3	A₁	1122	1122	1.19
4	A₁	1019	1019	0.61
5	A₁	618	618	22.34
6	A₂	3140	3140	0.00
7	A₂	1171	1171	0.00
8	A₂	886	886	0.00
9	B₁	3155	3155	9.17
10	B₁	941	941	3.85
11	B₁	821	821	0.35
12	B₂	3063	3063	19.51
13	B₂	1445	1445	0.23
14	B₂	1047	1047	23.37
15	B₂	668	668	0.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.742	-0.798
C3	0.000	-0.742	-0.798
H4	-0.916	1.256	-1.075
H5	0.916	1.256	-1.075
H6	0.916	-1.256	-1.075
H7	-0.916	-1.256	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8232	1.8232	2.4872	2.4872	2.4872	2.4872
C2	1.8232		1.4833	1.0859	1.0859	2.2145	2.2145
C3	1.8232	1.4833		2.2145	2.2145	1.0859	1.0859
H4	2.4872	1.0859	2.2145		1.8315	3.1081	2.5112
H5	2.4872	1.0859	2.2145	1.8315		2.5112	3.1081
H6	2.4872	2.2145	1.0859	3.1081	2.5112		1.8315
H7	2.4872	2.2145	1.0859	2.5112	3.1081	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.998	S1	C2	H4	115.153
S1	C2	H5	115.153	S1	C3	C2	65.998
S1	C3	H6	115.153	S1	C3	H7	115.153
C2	S1	C3	48.004	C2	C3	H6	118.248
C2	C3	H7	118.248	C3	C2	H4	118.248
C3	C2	H5	118.248	H4	C2	H5	114.987
H6	C3	H7	114.987

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/cc-pVQZ

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	-0.043
2	C	-0.251
3	C	-0.251
4	H	0.136
5	H	0.136
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-1.907	1.907
CHELPG
AIM
ESP

<r²>	56.579
(<r²>)^1/2	7.522

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)