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	hartrees
Energy at 0K	-1311.665292
Energy at 298.15K	-1311.672688
HF Energy	-1311.665292
Nuclear repulsion energy	436.006687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3092	1.56
2	A₁	3026	2984	43.80
3	A₁	1429	1410	21.91
4	A₁	903	891	18.53
5	A₁	603	595	5.47
6	A₁	375	369	0.06
7	A₁	268	264	2.15
8	A₂	1187	1170	0.00
9	A₂	1099	1084	0.00
10	A₂	631	622	0.00
11	E	3137	3093	0.13
11	E	3137	3093	0.13
12	E	3032	2990	3.71
12	E	3032	2990	3.71
13	E	1412	1392	7.46
13	E	1412	1392	7.46
14	E	1235	1218	14.03
14	E	1235	1218	14.03
15	E	1175	1159	18.64
15	E	1175	1159	18.64
16	E	790	780	0.03
16	E	790	780	0.03
17	E	661	651	55.78
17	E	661	651	55.77
18	E	606	598	4.82
18	E	606	598	4.82
19	E	261	257	2.41
19	E	261	257	2.41
20	E	167	165	0.03
20	E	167	165	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.638	0.433
C2	1.419	-0.819	0.433
C3	-1.419	-0.819	0.433
S4	1.603	0.926	-0.269
S5	0.000	-1.851	-0.269
S6	-1.603	0.926	-0.269
H7	0.000	1.514	1.528
H8	1.312	-0.757	1.528
H9	-1.312	-0.757	1.528
H10	0.000	2.706	0.179
H11	2.344	-1.353	0.179
H12	-2.344	-1.353	0.179

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8371	2.8371	1.8895	3.5590	1.8895	1.1020	2.9422	2.9422	1.0979	3.8084	3.8084
C2	2.8371		2.8371	1.8895	1.8895	3.5590	2.9422	1.1020	2.9422	3.8084	1.0979	3.8084
C3	2.8371	2.8371		3.5590	1.8895	1.8895	2.9422	2.9422	1.1020	3.8084	3.8084	1.0979
S4	1.8895	1.8895	3.5590		3.2062	3.2062	2.4790	2.4790	3.8152	2.4376	2.4376	4.5794
S5	3.5590	1.8895	1.8895	3.2062		3.2062	3.8152	2.4790	2.4790	4.5794	2.4376	2.4376
S6	1.8895	3.5590	1.8895	3.2062	3.2062		2.4790	3.8152	2.4790	2.4376	4.5794	2.4376
H7	1.1020	2.9422	2.9422	2.4790	3.8152	2.4790		2.6231	2.6231	1.7996	3.9414	3.9414
H8	2.9422	1.1020	2.9422	2.4790	2.4790	3.8152	2.6231		2.6231	3.9414	1.7996	3.9414
H9	2.9422	2.9422	1.1020	3.8152	2.4790	2.4790	2.6231	2.6231		3.9414	3.9414	1.7996
H10	1.0979	3.8084	3.8084	2.4376	4.5794	2.4376	1.7996	3.9414	3.9414		4.6874	4.6874
H11	3.8084	1.0979	3.8084	2.4376	2.4376	4.5794	3.9414	1.7996	3.9414	4.6874		4.6874
H12	3.8084	3.8084	1.0979	4.5794	2.4376	2.4376	3.9414	3.9414	1.7996	4.6874	4.6874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.315	C1	S6	C3	97.315
C2	S5	C3	97.315	S4	C1	S6	116.086
S4	C1	H7	109.075	S4	C1	H10	106.329
S4	C2	S5	116.086	S4	C2	H8	109.075
S4	C2	H11	106.329	S5	C2	H8	109.075
S5	C2	H11	106.329	S5	C3	S6	116.086
S5	C3	H9	109.075	S5	C3	H12	106.329
S6	C1	H7	109.075	S6	C1	H10	106.329
S6	C3	H9	109.075	S6	C3	H12	106.329
H7	C1	H10	109.783	H8	C2	H11	109.783
H9	C3	H12	109.783

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

using model chemistry: PBEPBE/6-31G

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	-0.728
2	C	-0.728
3	C	-0.728
4	S	0.275
5	S	0.275
6	S	0.275
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.238
11	H	0.238
12	H	0.238

<r²>	292.441
(<r²>)^1/2	17.101

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

using model chemistry: PBEPBE/6-31G

States and conformations

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