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	hartrees
Energy at 0K	-1297.198829
Energy at 298.15K	-1297.206752
HF Energy	-1297.115100
Nuclear repulsion energy	447.514825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3459	3459	5.24
2	A₁	3323	3323	22.46
3	A₁	1669	1669	2.83
4	A₁	1016	1016	9.82
5	A₁	747	747	4.39
6	A₁	446	446	0.91
7	A₁	314	314	1.83
8	A₂	1364	1364	0.00
9	A₂	1282	1282	0.00
10	A₂	909	909	0.00
11	E	3458	3458	0.00
11	E	3458	3458	0.00
12	E	3326	3326	3.84
12	E	3326	3326	3.84
13	E	1664	1664	0.23
13	E	1664	1664	0.23
14	E	1430	1430	22.68
14	E	1430	1430	22.68
15	E	1345	1345	10.25
15	E	1345	1345	10.25
16	E	920	920	4.36
16	E	920	920	4.36
17	E	878	878	9.14
17	E	878	878	9.14
18	E	768	768	0.06
18	E	768	768	0.06
19	E	313	313	0.16
19	E	313	313	0.16
20	E	195	195	0.10
20	E	195	195	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.582	0.413
C2	1.370	-0.791	0.413
C3	-1.370	-0.791	0.413
S4	1.563	0.902	-0.261
S5	0.000	-1.804	-0.261
S6	-1.563	0.902	-0.261
H7	0.000	1.483	1.516
H8	1.285	-0.742	1.516
H9	-1.285	-0.742	1.516
H10	0.000	2.661	0.186
H11	2.305	-1.331	0.186
H12	-2.305	-1.331	0.186

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7402	2.7402	1.8328	3.4530	1.8328	1.1070	2.8749	2.8749	1.1027	3.7211	3.7211
C2	2.7402		2.7402	1.8328	1.8328	3.4530	2.8749	1.1070	2.8749	3.7211	1.1027	3.7211
C3	2.7402	2.7402		3.4530	1.8328	1.8328	2.8749	2.8749	1.1070	3.7211	3.7211	1.1027
S4	1.8328	1.8328	3.4530		3.1255	3.1255	2.4366	2.4366	3.7372	2.3950	2.3950	4.4880
S5	3.4530	1.8328	1.8328	3.1255		3.1255	3.7372	2.4366	2.4366	4.4880	2.3950	2.3950
S6	1.8328	3.4530	1.8328	3.1255	3.1255		2.4366	3.7372	2.4366	2.3950	4.4880	2.3950
H7	1.1070	2.8749	2.8749	2.4366	3.7372	2.4366		2.5691	2.5691	1.7763	3.8726	3.8726
H8	2.8749	1.1070	2.8749	2.4366	2.4366	3.7372	2.5691		2.5691	3.8726	1.7763	3.8726
H9	2.8749	2.8749	1.1070	3.7372	2.4366	2.4366	2.5691	2.5691		3.8726	3.8726	1.7763
H10	1.1027	3.7211	3.7211	2.3950	4.4880	2.3950	1.7763	3.8726	3.8726		4.6092	4.6092
H11	3.7211	1.1027	3.7211	2.3950	2.3950	4.4880	3.8726	1.7763	3.8726	4.6092		4.6092
H12	3.7211	3.7211	1.1027	4.4880	2.3950	2.3950	3.8726	3.8726	1.7763	4.6092	4.6092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.760	C1	S6	C3	96.760
C2	S5	C3	96.760	S4	C1	S6	117.007
S4	C1	H7	109.472	S4	C1	H10	106.693
S4	C2	S5	117.007	S4	C2	H8	109.472
S4	C2	H11	106.693	S5	C2	H8	109.472
S5	C2	H11	106.693	S5	C3	S6	117.007
S5	C3	H9	109.472	S5	C3	H12	106.693
S6	C1	H7	109.472	S6	C1	H10	106.693
S6	C3	H9	109.472	S6	C3	H12	106.693
H7	C1	H10	106.999	H8	C2	H11	106.999
H9	C3	H12	106.999

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)

using model chemistry: B2PLYP/STO-3G

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	C	-0.294
2	C	-0.294
3	C	-0.294
4	S	0.152
5	S	0.152
6	S	0.152
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.076
11	H	0.076
12	H	0.076

<r²>	275.149
(<r²>)^1/2	16.588

All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)