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	hartrees
Energy at 0K	-476.782617
Energy at 298.15K	-476.786960
HF Energy	-476.782617
Nuclear repulsion energy	100.094251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	3046	17.75
2	A₁	1457	1457	3.97
3	A₁	1101	1101	1.81
4	A₁	1012	1012	0.62
5	A₁	592	592	21.70
6	A₂	3121	3121	0.00
7	A₂	1165	1165	0.00
8	A₂	872	872	0.00
9	B₁	3136	3136	8.70
10	B₁	925	925	4.64
11	B₁	817	817	0.25
12	B₂	3047	3047	17.79
13	B₂	1440	1440	0.19
14	B₂	1036	1036	28.08
15	B₂	623	623	0.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.879
C2	0.000	0.744	-0.810
C3	0.000	-0.744	-0.810
H4	-0.917	1.261	-1.085
H5	0.917	1.261	-1.085
H6	0.917	-1.261	-1.085
H7	-0.917	-1.261	-1.085

	S1	C2	C3	H4	H5	H6	H7
S1		1.8452	1.8452	2.5075	2.5075	2.5075	2.5075
C2	1.8452		1.4881	1.0882	1.0882	2.2220	2.2220
C3	1.8452	1.4881		2.2220	2.2220	1.0882	1.0882
H4	2.5075	1.0882	2.2220		1.8341	3.1186	2.5223
H5	2.5075	1.0882	2.2220	1.8341		2.5223	3.1186
H6	2.5075	2.2220	1.0882	3.1186	2.5223		1.8341
H7	2.5075	2.2220	1.0882	2.5223	3.1186	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.220	S1	C2	H4	115.027
S1	C2	H5	115.027	S1	C3	C2	66.220
S1	C3	H6	115.027	S1	C3	H7	115.027
C2	S1	C3	47.561	C2	C3	H6	118.372
C2	C3	H7	118.372	C3	C2	H4	118.372
C3	C2	H5	118.372	H4	C2	H5	114.863
H6	C3	H7	114.863

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/Def2TZVPP

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	-0.171
2	C	-0.139
3	C	-0.139
4	H	0.112
5	H	0.112
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.000	0.000	-1.879	1.879
CHELPG
AIM
ESP

<r²>	57.489
(<r²>)^1/2	7.582

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)