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	hartrees
Energy at 0K	-476.849926
Energy at 298.15K	-476.854359
HF Energy	-476.849926
Nuclear repulsion energy	100.858439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3019	15.64
2	A₁	1497	1447	3.23
3	A₁	1141	1103	1.87
4	A₁	1046	1011	0.76
5	A₁	622	601	24.73
6	A₂	3199	3093	0.00
7	A₂	1200	1160	0.00
8	A₂	901	871	0.00
9	B₁	3214	3107	5.84
10	B₁	955	923	3.75
11	B₁	838	810	0.39
12	B₂	3122	3018	15.15
13	B₂	1476	1427	0.66
14	B₂	1078	1042	26.15
15	B₂	662	640	0.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.739	-0.803
C3	0.000	-0.739	-0.803
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		1.8303	1.8303	2.4886	2.4886	2.4886	2.4886
C2	1.8303		1.4776	1.0814	1.0814	2.2067	2.2067
C3	1.8303	1.4776		2.2067	2.2067	1.0814	1.0814
H4	2.4886	1.0814	2.2067		1.8235	3.0977	2.5040
H5	2.4886	1.0814	2.2067	1.8235		2.5040	3.0977
H6	2.4886	2.2067	1.0814	3.0977	2.5040		1.8235
H7	2.4886	2.2067	1.0814	2.5040	3.0977	1.8235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.192	S1	C2	H4	115.013
S1	C2	H5	115.013	S1	C3	C2	66.192
S1	C3	H6	115.013	S1	C3	H7	115.013
C2	S1	C3	47.616	C2	C3	H6	118.331
C2	C3	H7	118.331	C3	C2	H4	118.331
C3	C2	H5	118.331	H4	C2	H5	114.947
H6	C3	H7	114.947

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/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	-0.143
2	C	-0.179
3	C	-0.179
4	H	0.125
5	H	0.125
6	H	0.125
7	H	0.125

	x	y	z	Total
	0.000	0.000	-1.958	1.958
CHELPG
AIM
ESP

<r²>	56.746
(<r²>)^1/2	7.533

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)