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	hartrees
Energy at 0K	-474.246108
Energy at 298.15K	-474.250579
HF Energy	-474.246108
Nuclear repulsion energy	100.787788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3048	7.15
2	A₁	1528	1466	3.10
3	A₁	1135	1089	0.01
4	A₁	1073	1030	6.93
5	A₁	637	611	21.33
6	A₂	3258	3127	0.00
7	A₂	1216	1167	0.00
8	A₂	908	872	0.00
9	B₁	3276	3144	2.03
10	B₁	986	946	5.81
11	B₁	871	836	2.43
12	B₂	3172	3045	6.51
13	B₂	1512	1451	4.14
14	B₂	1129	1084	46.97
15	B₂	694	666	0.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.748	-0.796
C3	0.000	-0.748	-0.796
H4	-0.918	1.253	-1.081
H5	0.918	1.253	-1.081
H6	0.918	-1.253	-1.081
H7	-0.918	-1.253	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8241	1.8241	2.4917	2.4917	2.4917	2.4917
C2	1.8241		1.4964	1.0853	1.0853	2.2195	2.2195
C3	1.8241	1.4964		2.2195	2.2195	1.0853	1.0853
H4	2.4917	1.0853	2.2195		1.8354	3.1054	2.5050
H5	2.4917	1.0853	2.2195	1.8354		2.5050	3.1054
H6	2.4917	2.2195	1.0853	3.1054	2.5050		1.8354
H7	2.4917	2.2195	1.0853	2.5050	3.1054	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.784	S1	C2	H4	115.488
S1	C2	H5	115.488	S1	C3	C2	65.784
S1	C3	H6	115.488	S1	C3	H7	115.488
C2	S1	C3	48.432	C2	C3	H6	117.690
C2	C3	H7	117.690	C3	C2	H4	117.690
C3	C2	H5	117.690	H4	C2	H5	115.465
H6	C3	H7	115.465

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/3-21G*

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	0.097
2	C	-0.577
3	C	-0.577
4	H	0.264
5	H	0.264
6	H	0.264
7	H	0.264

	x	y	z	Total
	0.000	0.000	-2.002	2.002
CHELPG
AIM
ESP

<r²>	56.672
(<r²>)^1/2	7.528

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)