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	hartrees
Energy at 0K	-513.398147
Energy at 298.15K	-513.404935
Nuclear repulsion energy	157.742651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3097	25.99
2	A'	3056	3039	10.65
3	A'	3041	3025	3.73
4	A'	3006	2989	30.84
5	A'	1512	1504	0.22
6	A'	1495	1487	4.71
7	A'	1212	1205	3.25
8	A'	1184	1177	0.08
9	A'	926	921	1.90
10	A'	888	884	0.47
11	A'	800	796	4.50
12	A'	660	656	4.84
13	A'	499	496	7.77
14	A'	112	111	1.65
15	A"	3110	3093	2.37
16	A"	3040	3024	45.18
17	A"	1485	1477	0.30
18	A"	1306	1299	4.50
19	A"	1249	1242	11.68
20	A"	1155	1148	10.59
21	A"	1021	1015	0.09
22	A"	941	935	0.28
23	A"	774	770	0.01
24	A"	574	571	4.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.339	1.122	0.000
C2	-0.207	-0.358	1.186
C3	-0.207	-0.358	-1.186
C4	-0.207	-1.384	0.000
H5	-1.203	-0.141	1.590
H6	0.529	-0.518	1.981
H7	-1.203	-0.141	-1.590
H8	0.529	-0.518	-1.981
H9	-1.067	-2.070	0.000
H10	0.726	-1.966	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9730	1.9730	2.5643	2.5494	2.5788	2.5494	2.5788	3.4881	3.1120
C2	1.9730		2.3716	1.5682	1.0965	1.0953	2.9573	3.2554	2.2539	2.2054
C3	1.9730	2.3716		1.5682	2.9573	3.2554	1.0965	1.0953	2.2539	2.2054
C4	2.5643	1.5682	1.5682		2.2508	2.2840	2.2508	2.2840	1.1008	1.0998
H5	2.5494	1.0965	2.9573	2.2508		1.8147	3.1807	3.9871	2.5042	3.0954
H6	2.5788	1.0953	3.2554	2.2840	1.8147		3.9871	3.9627	2.9805	2.4621
H7	2.5494	2.9573	1.0965	2.2508	3.1807	3.9871		1.8147	2.5042	3.0954
H8	2.5788	3.2554	1.0953	2.2840	3.9871	3.9627	1.8147		2.9805	2.4621
H9	3.4881	2.2539	2.2539	1.1008	2.5042	2.9805	2.5042	2.9805		1.7964
H10	3.1120	2.2054	2.2054	1.0998	3.0954	2.4621	3.0954	2.4621	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.074	S1	C2	H5	108.941
S1	C2	H6	111.129	S1	C3	C4	92.074
S1	C3	H7	108.941	S1	C3	H8	111.129
C2	S1	C3	73.887	C2	C4	C3	98.257
C2	C4	H9	114.090	C2	C4	H10	110.270
C3	C4	H9	114.090	C3	C4	H10	110.270
C4	C2	H5	114.104	C4	C2	H6	116.970
C4	C3	H7	114.104	C4	C3	H8	116.970
H5	C2	H6	111.773	H7	C3	H8	111.773
H9	C4	H10	109.442

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: BLYP/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	0.163
2	C	-0.540
3	C	-0.540
4	C	-0.333
5	H	0.216
6	H	0.213
7	H	0.216
8	H	0.213
9	H	0.190
10	H	0.204

	x	y	z	Total
	-0.753	-2.199	0.000	2.325
CHELPG
AIM
ESP

<r²>	99.838
(<r²>)^1/2	9.992

All results from a given calculation for C3H6S (Thietane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)