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	hartrees
Energy at 0K	-516.055139
Energy at 298.15K	-516.062013
Nuclear repulsion energy	161.598664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3041	53.66
2	A'	3011	3004	10.47
3	A'	2990	2983	21.55
4	A'	2969	2962	50.27
5	A'	1488	1484	0.97
6	A'	1464	1461	3.15
7	A'	1224	1221	4.43
8	A'	1176	1173	0.91
9	A'	961	958	9.54
10	A'	912	910	0.51
11	A'	813	811	2.98
12	A'	679	677	4.07
13	A'	507	506	4.47
14	A'	120	120	1.49
15	A"	3043	3036	8.20
16	A"	2989	2981	83.94
17	A"	1464	1461	0.01
18	A"	1284	1281	3.30
19	A"	1234	1230	11.83
20	A"	1171	1168	11.82
21	A"	1016	1013	0.10
22	A"	959	957	0.20
23	A"	814	812	0.02
24	A"	623	621	2.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.314	1.075	0.000
C2	-0.190	-0.324	1.164
C3	-0.190	-0.324	-1.164
C4	-0.190	-1.354	0.000
H5	-1.179	-0.119	1.594
H6	0.538	-0.476	1.969
H7	-1.179	-0.119	-1.594
H8	0.538	-0.476	-1.969
H9	-1.042	-2.051	0.000
H10	0.735	-1.946	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8887	1.8887	2.4804	2.4890	2.5162	2.4890	2.5162	3.4072	3.0499
C2	1.8887		2.3277	1.5536	1.0974	1.0961	2.9370	3.2199	2.2495	2.1999
C3	1.8887	2.3277		1.5536	2.9370	3.2199	1.0974	1.0961	2.2495	2.1999
C4	2.4804	1.5536	1.5536		2.2454	2.2755	2.2454	2.2755	1.1005	1.0987
H5	2.4890	1.0974	2.9370	2.2454		1.7930	3.1883	3.9711	2.5083	3.0887
H6	2.5162	1.0961	3.2199	2.2755	1.7930		3.9711	3.9378	2.9755	2.4650
H7	2.4890	2.9370	1.0974	2.2454	3.1883	3.9711		1.7930	2.5083	3.0887
H8	2.5162	3.2199	1.0961	2.2755	3.9711	3.9378	1.7930		2.9755	2.4650
H9	3.4072	2.2495	2.2495	1.1005	2.5083	2.9755	2.5083	2.9755		1.7801
H10	3.0499	2.1999	2.1999	1.0987	3.0887	2.4650	3.0887	2.4650	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.675	S1	C2	H5	110.090
S1	C2	H6	112.176	S1	C3	C4	91.675
S1	C3	H7	110.090	S1	C3	H8	112.176
C2	S1	C3	76.082	C2	C4	C3	97.027
C2	C4	H9	114.818	C2	C4	H10	110.909
C3	C4	H9	114.818	C3	C4	H10	110.909
C4	C2	H5	114.682	C4	C2	H6	117.313
C4	C3	H7	114.682	C4	C3	H8	117.313
H5	C2	H6	109.651	H7	C3	H8	109.651
H9	C4	H10	108.084

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: BLYP/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	0.064
2	C	-0.504
3	C	-0.504
4	C	-0.381
5	H	0.226
6	H	0.228
7	H	0.226
8	H	0.228
9	H	0.206
10	H	0.212

	x	y	z	Total
	-0.651	-1.976	0.000	2.081
CHELPG
AIM
ESP

<r²>	96.304
(<r²>)^1/2	9.813

All results from a given calculation for C3H6S (Thietane)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)