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	hartrees
Energy at 0K	-516.118713
Energy at 298.15K	-516.125774
Nuclear repulsion energy	164.433145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3018	43.17
2	A'	3129	2986	8.52
3	A'	3096	2955	24.32
4	A'	3079	2938	39.56
5	A'	1531	1461	0.70
6	A'	1499	1431	4.61
7	A'	1280	1221	2.49
8	A'	1220	1164	1.46
9	A'	1007	961	8.37
10	A'	969	925	0.75
11	A'	860	821	4.00
12	A'	721	688	3.93
13	A'	540	515	3.63
14	A'	132	126	1.70
15	A"	3156	3012	7.65
16	A"	3094	2953	73.94
17	A"	1504	1436	0.18
18	A"	1329	1269	3.71
19	A"	1277	1218	12.98
20	A"	1221	1166	9.89
21	A"	1059	1011	0.15
22	A"	1013	967	0.31
23	A"	842	804	0.02
24	A"	701	669	2.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.334	1.040	0.000
C2	-0.203	-0.304	1.144
C3	-0.203	-0.304	-1.144
C4	-0.203	-1.328	0.000
H5	-1.190	-0.081	1.549
H6	0.499	-0.463	1.961
H7	-1.190	-0.081	-1.549
H8	0.499	-0.463	-1.961
H9	-1.040	-2.029	0.000
H10	0.724	-1.904	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8448	1.8448	2.4282	2.4447	2.4763	2.4447	2.4763	3.3631	2.9696
C2	1.8448		2.2872	1.5349	1.0902	1.0887	2.8764	3.1866	2.2328	2.1736
C3	1.8448	2.2872		1.5349	2.8764	3.1866	1.0902	1.0887	2.2328	2.1736
C4	2.4282	1.5349	1.5349		2.2202	2.2550	2.2202	2.2550	1.0925	1.0910
H5	2.4447	1.0902	2.8764	2.2202		1.7796	3.0979	3.9135	2.4937	3.0635
H6	2.4763	1.0887	3.1866	2.2550	1.7796		3.9135	3.9216	2.9439	2.4434
H7	2.4447	2.8764	1.0902	2.2202	3.0979	3.9135		1.7796	2.4937	3.0635
H8	2.4763	3.1866	1.0887	2.2550	3.9135	3.9216	1.7796		2.9439	2.4434
H9	3.3631	2.2328	2.2328	1.0925	2.4937	2.9439	2.4937	2.9439		1.7689
H10	2.9696	2.1736	2.1736	1.0910	3.0635	2.4434	3.0635	2.4434	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.388	S1	C2	H5	110.141
S1	C2	H6	112.602	S1	C3	C4	91.388
S1	C3	H7	110.141	S1	C3	H8	112.602
C2	S1	C3	76.619	C2	C4	C3	96.330
C2	C4	H9	115.352	C2	C4	H10	110.604
C3	C4	H9	115.352	C3	C4	H10	110.604
C4	C2	H5	114.446	C4	C2	H6	117.512
C4	C3	H7	114.446	C4	C3	H8	117.512
H5	C2	H6	109.524	H7	C3	H8	109.524
H9	C4	H10	108.218

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/6-311G*

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	0.084
2	C	-0.562
3	C	-0.562
4	C	-0.446
5	H	0.252
6	H	0.254
7	H	0.252
8	H	0.254
9	H	0.233
10	H	0.242

	x	y	z	Total
	-0.719	-1.975	0.000	2.102
CHELPG
AIM
ESP

<r²>	93.221
(<r²>)^1/2	9.655

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)