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	hartrees
Energy at 0K	-476.773127
Energy at 298.15K	-476.777593
HF Energy	-476.773127
Nuclear repulsion energy	101.569127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3015	15.89
2	A₁	1488	1435	3.08
3	A₁	1151	1109	1.21
4	A₁	1041	1004	1.06
5	A₁	653	630	23.30
6	A₂	3207	3091	0.00
7	A₂	1190	1147	0.00
8	A₂	901	868	0.00
9	B₁	3221	3105	4.73
10	B₁	960	925	3.96
11	B₁	834	804	0.51
12	B₂	3127	3014	14.06
13	B₂	1465	1412	0.93
14	B₂	1074	1035	25.26
15	B₂	700	675	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.739	-0.791
C3	0.000	-0.739	-0.791
H4	-0.913	1.251	-1.069
H5	0.913	1.251	-1.069
H6	0.913	-1.251	-1.069
H7	-0.913	-1.251	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8088	1.8088	2.4739	2.4739	2.4739	2.4739
C2	1.8088		1.4786	1.0830	1.0830	2.2071	2.2071
C3	1.8088	1.4786		2.2071	2.2071	1.0830	1.0830
H4	2.4739	1.0830	2.2071		1.8264	3.0972	2.5013
H5	2.4739	1.0830	2.2071	1.8264		2.5013	3.0972
H6	2.4739	2.2071	1.0830	3.0972	2.5013		1.8264
H7	2.4739	2.2071	1.0830	2.5013	3.0972	1.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.875	S1	C2	H4	115.314
S1	C2	H5	115.314	S1	C3	C2	65.875
S1	C3	H6	115.314	S1	C3	H7	115.314
C2	S1	C3	48.249	C2	C3	H6	118.175
C2	C3	H7	118.175	C3	C2	H4	118.175
C3	C2	H5	118.175	H4	C2	H5	114.959
H6	C3	H7	114.959

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/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	-0.152
2	C	-0.164
3	C	-0.164
4	H	0.120
5	H	0.120
6	H	0.120
7	H	0.120

	x	y	z	Total
	0.000	0.000	-1.910	1.910
CHELPG
AIM
ESP

<r²>	55.973
(<r²>)^1/2	7.482

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)