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	hartrees
Energy at 0K	-476.795718
Energy at 298.15K	-476.800143
HF Energy	-476.795718
Nuclear repulsion energy	100.740784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3022	12.72
2	A₁	1491	1439	5.35
3	A₁	1147	1107	2.27
4	A₁	1046	1010	0.01
5	A₁	630	608	25.64
6	A₂	3212	3099	0.00
7	A₂	1195	1153	0.00
8	A₂	894	863	0.00
9	B₁	3227	3114	4.55
10	B₁	952	918	3.97
11	B₁	831	802	0.38
12	B₂	3130	3020	12.99
13	B₂	1471	1419	0.13
14	B₂	1074	1036	25.93
15	B₂	668	645	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.741	-0.802
C3	0.000	-0.741	-0.802
H4	-0.914	1.256	-1.078
H5	0.914	1.256	-1.078
H6	0.914	-1.256	-1.078
H7	-0.914	-1.256	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8302	1.8302	2.4924	2.4924	2.4924	2.4924
C2	1.8302		1.4818	1.0850	1.0850	2.2137	2.2137
C3	1.8302	1.4818		2.2137	2.2137	1.0850	1.0850
H4	2.4924	1.0850	2.2137		1.8284	3.1075	2.5127
H5	2.4924	1.0850	2.2137	1.8284		2.5127	3.1075
H6	2.4924	2.2137	1.0850	3.1075	2.5127		1.8284
H7	2.4924	2.2137	1.0850	2.5127	3.1075	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.121	S1	C2	H4	115.108
S1	C2	H5	115.108	S1	C3	C2	66.121
S1	C3	H6	115.108	S1	C3	H7	115.108
C2	S1	C3	47.758	C2	C3	H6	118.364
C2	C3	H7	118.364	C3	C2	H4	118.364
C3	C2	H5	118.364	H4	C2	H5	114.826
H6	C3	H7	114.826

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/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	-0.190
2	C	-0.196
3	C	-0.196
4	H	0.145
5	H	0.145
6	H	0.145
7	H	0.145

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	56.585
(<r²>)^1/2	7.522

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)