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	hartrees
Energy at 0K	-476.803614
Energy at 298.15K	-476.808024
HF Energy	-476.803614
Nuclear repulsion energy	100.191028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3023	11.98
2	A₁	1471	1427	3.05
3	A₁	1146	1112	2.92
4	A₁	1033	1002	0.17
5	A₁	631	612	24.88
6	A₂	3201	3105	0.00
7	A₂	1182	1146	0.00
8	A₂	881	854	0.00
9	B₁	3216	3119	7.02
10	B₁	939	911	4.64
11	B₁	828	803	0.44
12	B₂	3114	3021	14.07
13	B₂	1441	1398	0.45
14	B₂	1052	1021	25.84
15	B₂	657	637	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.877
C2	0.000	0.741	-0.808
C3	0.000	-0.741	-0.808
H4	-0.922	1.262	-1.084
H5	0.922	1.262	-1.084
H6	0.922	-1.262	-1.084
H7	-0.922	-1.262	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8414	1.8414	2.5073	2.5073	2.5073	2.5073
C2	1.8414		1.4824	1.0939	1.0939	2.2220	2.2220
C3	1.8414	1.4824		2.2220	2.2220	1.0939	1.0939
H4	2.5073	1.0939	2.2220		1.8439	3.1254	2.5235
H5	2.5073	1.0939	2.2220	1.8439		2.5235	3.1254
H6	2.5073	2.2220	1.0939	3.1254	2.5235		1.8439
H7	2.5073	2.2220	1.0939	2.5235	3.1254	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.265	S1	C2	H4	114.946
S1	C2	H5	114.946	S1	C3	C2	66.265
S1	C3	H6	114.946	S1	C3	H7	114.946
C2	S1	C3	47.471	C2	C3	H6	118.416
C2	C3	H7	118.416	C3	C2	H4	118.416
C3	C2	H5	118.416	H4	C2	H5	114.873
H6	C3	H7	114.873

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.120
2	C	-0.059
3	C	-0.059
4	H	0.059
5	H	0.059
6	H	0.059
7	H	0.059

	x	y	z	Total
	0.000	0.000	-1.897	1.897
CHELPG
AIM
ESP

<r²>	57.112
(<r²>)^1/2	7.557

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)