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	hartrees
Energy at 0K	-515.790889
Energy at 298.15K	-515.797840
Nuclear repulsion energy	163.130293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3032	44.62
2	A'	3032	3000	7.94
3	A'	2997	2966	29.19
4	A'	2983	2951	44.30
5	A'	1474	1458	0.98
6	A'	1447	1432	4.88
7	A'	1226	1213	3.41
8	A'	1175	1162	1.54
9	A'	967	957	8.46
10	A'	934	925	1.81
11	A'	832	823	3.30
12	A'	687	680	3.55
13	A'	515	510	3.75
14	A'	140	139	1.57
15	A"	3058	3026	10.76
16	A"	2996	2965	73.94
17	A"	1447	1432	0.07
18	A"	1280	1267	3.10
19	A"	1229	1216	14.04
20	A"	1166	1154	11.71
21	A"	1016	1006	0.15
22	A"	983	972	0.16
23	A"	813	805	0.05
24	A"	659	653	2.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.364	1.043	0.000
C2	-0.220	-0.301	1.149
C3	-0.220	-0.301	-1.149
C4	-0.220	-1.331	0.000
H5	-1.224	-0.074	1.537
H6	0.462	-0.498	1.987
H7	-1.224	-0.074	-1.537
H8	0.462	-0.498	-1.987
H9	-1.062	-2.041	0.000
H10	0.717	-1.907	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8629	1.8629	2.4447	2.4765	2.5162	2.4765	2.5162	3.3983	2.9711
C2	1.8629		2.2988	1.5428	1.0999	1.0979	2.8769	3.2156	2.2489	2.1856
C3	1.8629	2.2988		1.5428	2.8769	3.2156	1.0999	1.0979	2.2489	2.1856
C4	2.4447	1.5428	1.5428		2.2247	2.2599	2.2247	2.2599	1.1021	1.1001
H5	2.4765	1.0999	2.8769	2.2247		1.7958	3.0743	3.9295	2.5016	3.0804
H6	2.5162	1.0979	3.2156	2.2599	1.7958		3.9295	3.9737	2.9419	2.4492
H7	2.4765	2.8769	1.0999	2.2247	3.0743	3.9295		1.7958	2.5016	3.0804
H8	2.5162	3.2156	1.0979	2.2599	3.9295	3.9737	1.7958		2.9419	2.4492
H9	3.3983	2.2489	2.2489	1.1021	2.5016	2.9419	2.5016	2.9419		1.7846
H10	2.9711	2.1856	2.1856	1.1001	3.0804	2.4492	3.0804	2.4492	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.252	S1	C2	H5	110.768
S1	C2	H6	113.872	S1	C3	C4	91.252
S1	C3	H7	110.768	S1	C3	H8	113.872
C2	S1	C3	76.192	C2	C4	C3	96.316
C2	C4	H9	115.474	C2	C4	H10	110.453
C3	C4	H9	115.474	C3	C4	H10	110.453
C4	C2	H5	113.611	C4	C2	H6	116.681
C4	C3	H7	113.611	C4	C3	H8	116.681
H5	C2	H6	109.588	H7	C3	H8	109.588
H9	C4	H10	108.264

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/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	0.086
2	C	-0.545
3	C	-0.545
4	C	-0.431
5	H	0.243
6	H	0.246
7	H	0.243
8	H	0.246
9	H	0.223
10	H	0.234

	x	y	z	Total
	-0.753	-1.913	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	6.088	0.982	0.000
y	0.982	8.112	0.000
z	0.000	0.000	7.645

<r²>	94.555
(<r²>)^1/2	9.724

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)