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	hartrees
Energy at 0K	-476.619654
Energy at 298.15K	-476.624117
HF Energy	-476.619654
Nuclear repulsion energy	101.573946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	15.57
2	A₁	1491	1491	2.26
3	A₁	1160	1160	1.11
4	A₁	1043	1043	1.04
5	A₁	662	662	24.19
6	A₂	3223	3223	0.00
7	A₂	1193	1193	0.00
8	A₂	903	903	0.00
9	B₁	3237	3237	2.32
10	B₁	962	962	3.29
11	B₁	834	834	0.70
12	B₂	3140	3140	10.29
13	B₂	1465	1465	1.42
14	B₂	1076	1076	22.25
15	B₂	708	708	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.738	-0.792
C3	0.000	-0.738	-0.792
H4	-0.914	1.249	-1.067
H5	0.914	1.249	-1.067
H6	0.914	-1.249	-1.067
H7	-0.914	-1.249	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8100	1.8100	2.4724	2.4724	2.4724	2.4724
C2	1.8100		1.4761	1.0826	1.0826	2.2045	2.2045
C3	1.8100	1.4761		2.2045	2.2045	1.0826	1.0826
H4	2.4724	1.0826	2.2045		1.8274	3.0955	2.4985
H5	2.4724	1.0826	2.2045	1.8274		2.4985	3.0955
H6	2.4724	2.2045	1.0826	3.0955	2.4985		1.8274
H7	2.4724	2.2045	1.0826	2.4985	3.0955	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.937	S1	C2	H4	115.134
S1	C2	H5	115.134	S1	C3	C2	65.937
S1	C3	H6	115.134	S1	C3	H7	115.134
C2	S1	C3	48.126	C2	C3	H6	118.180
C2	C3	H7	118.180	C3	C2	H4	118.180
C3	C2	H5	118.180	H4	C2	H5	115.128
H6	C3	H7	115.128

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/daug-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	-0.265
2	C	-0.509
3	C	-0.509
4	H	0.321
5	H	0.321
6	H	0.321
7	H	0.321

	x	y	z	Total
	0.000	0.000	-1.931	1.931
CHELPG
AIM
ESP

<r²>	56.095
(<r²>)^1/2	7.490

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)