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	hartrees
Energy at 0K	-126.909464
Energy at 298.15K	-126.916517
Nuclear repulsion energy	103.545214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3037	66.37
2	A'	3309	2978	17.66
3	A'	3300	2970	18.98
4	A'	3252	2926	48.18
5	A'	1663	1497	0.47
6	A'	1637	1473	4.70
7	A'	1408	1267	0.66
8	A'	1330	1197	1.44
9	A'	1073	966	3.76
10	A'	1009	908	0.83
11	A'	836	753	5.96
12	A'	831	747	9.77
13	A'	580	522	6.95
14	A'	45	40	1.29
15	A"	3370	3033	0.00
16	A"	3295	2965	110.58
17	A"	1640	1475	1.99
18	A"	1467	1320	27.79
19	A"	1379	1241	0.00
20	A"	1370	1233	21.89
21	A"	1143	1029	0.00
22	A"	1083	975	1.26
23	A"	909	818	0.00
24	A"	691	622	4.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.509	0.000
C2	0.000	0.014	1.175
C3	0.000	0.014	-1.175
C4	-0.000	-1.000	0.000
H5	-0.882	0.014	1.792
H6	0.883	0.014	1.792
H7	-0.882	0.014	-1.792
H8	0.883	0.014	-1.792
H9	-0.875	-1.636	0.000
H10	0.874	-1.636	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9019	1.9019	2.5093	2.4952	2.4951	2.4952	2.4951	3.2641	3.2645
C2	1.9019		2.3505	1.5523	1.0766	1.0766	3.0958	3.0955	2.2062	2.2063
C3	1.9019	2.3505		1.5523	3.0958	3.0955	1.0766	1.0766	2.2062	2.2063
C4	2.5093	1.5523	1.5523		2.2402	2.2401	2.2402	2.2401	1.0810	1.0810
H5	2.4952	1.0766	3.0958	2.2402		1.7650	3.5844	3.9950	2.4357	3.0032
H6	2.4951	1.0766	3.0955	2.2401	1.7650		3.9950	3.5835	3.0033	2.4358
H7	2.4952	3.0958	1.0766	2.2402	3.5844	3.9950		1.7650	2.4357	3.0032
H8	2.4951	3.0955	1.0766	2.2401	3.9950	3.5835	1.7650		3.0033	2.4358
H9	3.2641	2.2062	2.2062	1.0810	2.4357	3.0033	2.4357	3.0033		1.7487
H10	3.2645	2.2063	2.2063	1.0810	3.0032	2.4358	3.0032	2.4358	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.622	S1	C2	H5	110.731
S1	C2	H6	110.729	S1	C3	C4	92.622
S1	C3	H7	110.731	S1	C3	H8	110.729
C2	S1	C3	76.334	C2	C4	C3	98.422
C2	C4	H9	112.590	C2	C4	H10	112.593
C3	C4	H9	112.590	C3	C4	H10	112.593
C4	C2	H5	115.702	C4	C2	H6	115.700
C4	C3	H7	115.702	C4	C3	H8	115.700
H5	C2	H6	110.108	H7	C3	H8	110.108
H9	C4	H10	107.963

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/LANL2DZ

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	0.140
2	C	-0.589
3	C	-0.589
4	C	-0.252
5	H	0.226
6	H	0.226
7	H	0.226
8	H	0.226
9	H	0.194
10	H	0.194

<r²>	79.850
(<r²>)^1/2	8.936

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)