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	hartrees
Energy at 0K	-515.871592
Energy at 298.15K	-515.866284
HF Energy	-516.110777
Nuclear repulsion energy	163.514480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	30.78
2	A'	3101	2992	7.56
3	A'	3071	2964	16.10
4	A'	3053	2947	36.20
5	A'	1506	1453	1.70
6	A'	1484	1432	1.74
7	A'	1253	1209	3.62
8	A'	1203	1161	0.58
9	A'	978	944	2.17
10	A'	945	911	0.45
11	A'	845	816	3.00
12	A'	707	682	2.92
13	A'	533	514	3.19
14	A'	131	126	1.53
15	A"	3129	3020	6.52
16	A"	3070	2962	60.93
17	A"	1482	1430	0.61
18	A"	1313	1267	1.52
19	A"	1257	1213	7.64
20	A"	1191	1150	9.38
21	A"	1030	994	0.01
22	A"	992	957	0.07
23	A"	822	794	0.01
24	A"	678	654	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.326	1.051	0.000
C2	-0.197	-0.306	1.154
C3	-0.197	-0.306	-1.154
C4	-0.197	-1.333	0.000
H5	-1.188	-0.107	1.568
H6	0.505	-0.490	1.967
H7	-1.188	-0.107	-1.568
H8	0.505	-0.490	-1.967
H9	-1.037	-2.035	0.000
H10	0.730	-1.912	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8558	1.8558	2.4403	2.4675	2.5054	2.4675	2.5054	3.3727	2.9900
C2	1.8558		2.3072	1.5446	1.0922	1.0905	2.9028	3.2042	2.2415	2.1839
C3	1.8558	2.3072		1.5446	2.9028	3.2042	1.0922	1.0905	2.2415	2.1839
C4	2.4403	1.5446	1.5446		2.2232	2.2524	2.2232	2.2524	1.0943	1.0928
H5	2.4675	1.0922	2.9028	2.2232		1.7814	3.1352	3.9382	2.4891	3.0649
H6	2.5054	1.0905	3.2042	2.2524	1.7814		3.9382	3.9347	2.9381	2.4376
H7	2.4675	2.9028	1.0922	2.2232	3.1352	3.9382		1.7814	2.4891	3.0649
H8	2.5054	3.2042	1.0905	2.2524	3.9382	3.9347	1.7814		2.9381	2.4376
H9	3.3727	2.2415	2.2415	1.0943	2.4891	2.9381	2.4891	2.9381		1.7710
H10	2.9900	2.1839	2.1839	1.0928	3.0649	2.4376	3.0649	2.4376	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.373	S1	C2	H5	111.517
S1	C2	H6	113.909	S1	C3	C4	91.373
S1	C3	H7	111.517	S1	C3	H8	113.909
C2	S1	C3	77.147	C2	C4	C3	96.698
C2	C4	H9	114.950	C2	C4	H10	110.890
C3	C4	H9	114.950	C3	C4	H10	110.890
C4	C2	H5	113.739	C4	C2	H6	116.172
C4	C3	H7	113.739	C4	C3	H8	116.172
H5	C2	H6	109.229	H7	C3	H8	109.229
H9	C4	H10	108.155

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: G4

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	-0.160
2	C	-0.194
3	C	-0.194
4	C	-0.188
5	H	0.128
6	H	0.126
7	H	0.128
8	H	0.126
9	H	0.106
10	H	0.120

	x	y	z	Total
	-0.688	-1.929	0.000	2.048
CHELPG
AIM
ESP

<r²>	93.807
(<r²>)^1/2	9.685

All results from a given calculation for C3H6S (Thietane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₃H₆S (Thietane)