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	hartrees
Energy at 0K	-516.080499
Energy at 298.15K	-516.087574
Nuclear repulsion energy	164.394229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3026	27.48
2	A'	3151	2999	6.76
3	A'	3111	2960	16.60
4	A'	3096	2946	32.73
5	A'	1528	1453	1.17
6	A'	1496	1424	3.30
7	A'	1275	1213	1.66
8	A'	1216	1157	1.16
9	A'	1004	955	3.04
10	A'	968	921	0.30
11	A'	866	824	3.85
12	A'	722	687	3.35
13	A'	537	511	3.44
14	A'	145	138	1.91
15	A"	3176	3022	5.70
16	A"	3109	2958	58.09
17	A"	1500	1428	0.00
18	A"	1326	1262	2.55
19	A"	1270	1208	8.75
20	A"	1216	1157	7.31
21	A"	1053	1002	0.14
22	A"	1011	962	0.31
23	A"	837	796	0.07
24	A"	709	674	2.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.351	1.033	0.000
C2	-0.213	-0.300	1.143
C3	-0.213	-0.300	-1.143
C4	-0.213	-1.326	0.000
H5	-1.204	-0.062	1.535
H6	0.475	-0.464	1.972
H7	-1.204	-0.062	-1.535
H8	0.475	-0.464	-1.972
H9	-1.048	-2.032	0.000
H10	0.719	-1.896	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8445	1.8445	2.4261	2.4449	2.4796	2.4449	2.4796	3.3698	2.9522
C2	1.8445		2.2868	1.5367	1.0918	1.0902	2.8661	3.1953	2.2376	2.1734
C3	1.8445	2.2868		1.5367	2.8661	3.1953	1.0918	1.0902	2.2376	2.1734
C4	2.4261	1.5367	1.5367		2.2219	2.2601	2.2219	2.2601	1.0935	1.0919
H5	2.4449	1.0918	2.8661	2.2219		1.7814	3.0709	3.9099	2.5023	3.0685
H6	2.4796	1.0902	3.1953	2.2601	1.7814		3.9099	3.9450	2.9446	2.4494
H7	2.4449	2.8661	1.0918	2.2219	3.0709	3.9099		1.7814	2.5023	3.0685
H8	2.4796	3.1953	1.0902	2.2601	3.9099	3.9450	1.7814		2.9446	2.4494
H9	3.3698	2.2376	2.2376	1.0935	2.5023	2.9446	2.5023	2.9446		1.7719
H10	2.9522	2.1734	2.1734	1.0919	3.0685	2.4494	3.0685	2.4494	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.236	S1	C2	H5	110.085
S1	C2	H6	112.790	S1	C3	C4	91.236
S1	C3	H7	110.085	S1	C3	H8	112.790
C2	S1	C3	76.616	C2	C4	C3	96.154
C2	C4	H9	115.552	C2	C4	H10	110.400
C3	C4	H9	115.552	C3	C4	H10	110.400
C4	C2	H5	114.343	C4	C2	H6	117.706
C4	C3	H7	114.343	C4	C3	H8	117.706
H5	C2	H6	109.449	H7	C3	H8	109.449
H9	C4	H10	108.346

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/6-31G**

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	0.081
2	C	-0.395
3	C	-0.395
4	C	-0.250
5	H	0.166
6	H	0.164
7	H	0.166
8	H	0.164
9	H	0.142
10	H	0.156

	x	y	z	Total
	-0.767	-1.933	0.000	2.079
CHELPG
AIM
ESP

<r²>	92.849
(<r²>)^1/2	9.636

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)