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	hartrees
Energy at 0K	-475.358049
Energy at 298.15K	-475.362469
HF Energy	-475.358049
Nuclear repulsion energy	101.983786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3018	12.18
2	A₁	1419	1405	1.76
3	A₁	1145	1133	0.94
4	A₁	992	982	2.67
5	A₁	666	659	16.98
6	A₂	3131	3099	0.00
7	A₂	1140	1128	0.00
8	A₂	864	855	0.00
9	B₁	3143	3111	0.90
10	B₁	923	914	4.97
11	B₁	805	797	0.69
12	B₂	3050	3019	8.15
13	B₂	1394	1380	3.15
14	B₂	1021	1011	27.19
15	B₂	706	698	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.854
C2	0.000	0.736	-0.783
C3	0.000	-0.736	-0.783
H4	-0.920	1.250	-1.067
H5	0.920	1.250	-1.067
H6	0.920	-1.250	-1.067
H7	-0.920	-1.250	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.7948	1.7948	2.4700	2.4700	2.4700	2.4700
C2	1.7948		1.4724	1.0919	1.0919	2.2076	2.2076
C3	1.7948	1.4724		2.2076	2.2076	1.0919	1.0919
H4	2.4700	1.0919	2.2076		1.8410	3.1049	2.5002
H5	2.4700	1.0919	2.2076	1.8410		2.5002	3.1049
H6	2.4700	2.2076	1.0919	3.1049	2.5002		1.8410
H7	2.4700	2.2076	1.0919	2.5002	3.1049	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.783	S1	C2	H4	115.501
S1	C2	H5	115.501	S1	C3	C2	65.783
S1	C3	H6	115.501	S1	C3	H7	115.501
C2	S1	C3	48.434	C2	C3	H6	118.078
C2	C3	H7	118.078	C3	C2	H4	118.078
C3	C2	H5	118.078	H4	C2	H5	114.921
H6	C3	H7	114.921

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: LSDA/cc-pV(T+d)Z

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	-0.104
2	C	-0.234
3	C	-0.234
4	H	0.143
5	H	0.143
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.000	0.000	-1.814	1.814
CHELPG
AIM
ESP

<r²>	55.766
(<r²>)^1/2	7.468

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: LSDA/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)