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	hartrees
Energy at 0K	-476.498486
Energy at 298.15K	-476.502872
HF Energy	-476.498486
Nuclear repulsion energy	100.586802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3031	12.95
2	A₁	1438	1423	5.40
3	A₁	1127	1115	1.58
4	A₁	1007	996	0.11
5	A₁	641	634	20.64
6	A₂	3145	3113	0.00
7	A₂	1150	1138	0.00
8	A₂	866	857	0.00
9	B₁	3161	3128	4.02
10	B₁	923	914	4.57
11	B₁	805	797	0.43
12	B₂	3063	3032	12.45
13	B₂	1418	1403	0.21
14	B₂	1025	1014	25.00
15	B₂	674	667	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
C2	0.000	0.745	-0.800
C3	0.000	-0.745	-0.800
H4	-0.922	1.263	-1.078
H5	0.922	1.263	-1.078
H6	0.922	-1.263	-1.078
H7	-0.922	-1.263	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8276	1.8276	2.4978	2.4978	2.4978	2.4978
C2	1.8276		1.4897	1.0936	1.0936	2.2271	2.2271
C3	1.8276	1.4897		2.2271	2.2271	1.0936	1.0936
H4	2.4978	1.0936	2.2271		1.8433	3.1276	2.5266
H5	2.4978	1.0936	2.2271	1.8433		2.5266	3.1276
H6	2.4978	2.2271	1.0936	3.1276	2.5266		1.8433
H7	2.4978	2.2271	1.0936	2.5266	3.1276	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.948	S1	C2	H4	115.214
S1	C2	H5	115.214	S1	C3	C2	65.948
S1	C3	H6	115.214	S1	C3	H7	115.214
C2	S1	C3	48.104	C2	C3	H6	118.299
C2	C3	H7	118.299	C3	C2	H4	118.299
C3	C2	H5	118.299	H4	C2	H5	114.869
H6	C3	H7	114.869

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.223
3	C	-0.223
4	H	0.154
5	H	0.154
6	H	0.154
7	H	0.154

	x	y	z	Total
	0.000	0.000	-2.007	2.007
CHELPG
AIM
ESP

<r²>	56.647
(<r²>)^1/2	7.526

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)