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	hartrees
Energy at 0K	-476.801492
Energy at 298.15K	-476.805967
HF Energy	-476.801492
Nuclear repulsion energy	101.428862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3016	13.98
2	A₁	1509	1443	2.51
3	A₁	1152	1101	1.59
4	A₁	1053	1007	0.92
5	A₁	648	619	26.64
6	A₂	3235	3093	0.00
7	A₂	1209	1156	0.00
8	A₂	902	863	0.00
9	B₁	3249	3106	4.45
10	B₁	959	917	3.43
11	B₁	857	819	0.47
12	B₂	3152	3013	13.07
13	B₂	1482	1417	1.47
14	B₂	1090	1042	25.50
15	B₂	698	667	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.738	-0.794
C3	0.000	-0.738	-0.794
H4	-0.912	1.248	-1.072
H5	0.912	1.248	-1.072
H6	0.912	-1.248	-1.072
H7	-0.912	-1.248	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8146	1.8146	2.4770	2.4770	2.4770	2.4770
C2	1.8146		1.4756	1.0814	1.0814	2.2028	2.2028
C3	1.8146	1.4756		2.2028	2.2028	1.0814	1.0814
H4	2.4770	1.0814	2.2028		1.8244	3.0916	2.4959
H5	2.4770	1.0814	2.2028	1.8244		2.4959	3.0916
H6	2.4770	2.2028	1.0814	3.0916	2.4959		1.8244
H7	2.4770	2.2028	1.0814	2.4959	3.0916	1.8244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.010	S1	C2	H4	115.238
S1	C2	H5	115.238	S1	C3	C2	66.010
S1	C3	H6	115.238	S1	C3	H7	115.238
C2	S1	C3	47.980	C2	C3	H6	118.150
C2	C3	H7	118.150	C3	C2	H4	118.150
C3	C2	H5	118.150	H4	C2	H5	115.025
H6	C3	H7	115.025

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.139
2	C	-0.164
3	C	-0.164
4	H	0.117
5	H	0.117
6	H	0.117
7	H	0.117

	x	y	z	Total
	0.000	0.000	-1.995	1.995
CHELPG
AIM
ESP

<r²>	56.096
(<r²>)^1/2	7.490

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)