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	hartrees
Energy at 0K	-476.552796
Energy at 298.15K	-476.557192
HF Energy	-476.552796
Nuclear repulsion energy	100.878169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	3029	17.38
2	A₁	1439	1428	3.50
3	A₁	1118	1110	1.16
4	A₁	1004	996	1.08
5	A₁	634	629	19.79
6	A₂	3128	3105	0.00
7	A₂	1151	1143	0.00
8	A₂	871	865	0.00
9	B₁	3142	3119	6.18
10	B₁	927	920	4.35
11	B₁	809	803	0.41
12	B₂	3052	3029	15.94
13	B₂	1419	1408	0.65
14	B₂	1027	1020	25.17
15	B₂	673	668	0.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.743	-0.797
C3	0.000	-0.743	-0.797
H4	-0.920	1.259	-1.076
H5	0.920	1.259	-1.076
H6	0.920	-1.259	-1.076
H7	-0.920	-1.259	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8218	1.8218	2.4905	2.4905	2.4905	2.4905
C2	1.8218		1.4869	1.0907	1.0907	2.2209	2.2209
C3	1.8218	1.4869		2.2209	2.2209	1.0907	1.0907
H4	2.4905	1.0907	2.2209		1.8400	3.1180	2.5172
H5	2.4905	1.0907	2.2209	1.8400		2.5172	3.1180
H6	2.4905	2.2209	1.0907	3.1180	2.5172		1.8400
H7	2.4905	2.2209	1.0907	2.5172	3.1180	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.915	S1	C2	H4	115.228
S1	C2	H5	115.228	S1	C3	C2	65.915
S1	C3	H6	115.228	S1	C3	H7	115.228
C2	S1	C3	48.170	C2	C3	H6	118.185
C2	C3	H7	118.185	C3	C2	H4	118.185
C3	C2	H5	118.185	H4	C2	H5	115.026
H6	C3	H7	115.026

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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	-0.145
2	C	-0.163
3	C	-0.163
4	H	0.118
5	H	0.118
6	H	0.118
7	H	0.118

	x	y	z	Total
	0.000	0.000	-1.852	1.852
CHELPG
AIM
ESP

<r²>	56.648
(<r²>)^1/2	7.527

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)