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	hartrees
Energy at 0K	-1311.946825
Energy at 298.15K	-1311.954675
HF Energy	-1311.946825
Nuclear repulsion energy	451.679156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3018	0.84
2	A₁	3079	2929	38.68
3	A₁	1464	1392	17.68
4	A₁	940	894	17.97
5	A₁	673	640	4.94
6	A₁	406	386	0.03
7	A₁	293	278	2.35
8	A₂	1226	1166	0.00
9	A₂	1140	1084	0.00
10	A₂	764	727	0.00
11	E	3175	3020	0.06
11	E	3175	3020	0.06
12	E	3085	2934	3.69
12	E	3085	2934	3.69
13	E	1448	1377	7.63
13	E	1448	1377	7.63
14	E	1285	1222	16.71
14	E	1285	1222	16.71
15	E	1228	1168	21.72
15	E	1228	1168	21.73
16	E	810	771	0.25
16	E	810	771	0.25
17	E	757	720	32.44
17	E	757	720	32.45
18	E	681	648	2.36
18	E	681	648	2.36
19	E	284	271	1.73
19	E	284	271	1.73
20	E	181	172	0.00
20	E	181	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.586	0.401
C2	1.374	-0.793	0.401
C3	-1.374	-0.793	0.401
S4	1.543	0.891	-0.252
S5	0.000	-1.782	-0.252
S6	-1.543	0.891	-0.252
H7	0.000	1.521	1.496
H8	1.317	-0.760	1.496
H9	-1.317	-0.760	1.496
H10	0.000	2.645	0.131
H11	2.291	-1.322	0.131
H12	-2.291	-1.322	0.131

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7473	2.7473	1.8142	3.4308	1.8142	1.0964	2.9048	2.9048	1.0927	3.7121	3.7121
C2	2.7473		2.7473	1.8142	1.8142	3.4308	2.9048	1.0964	2.9048	3.7121	1.0927	3.7121
C3	2.7473	2.7473		3.4308	1.8142	1.8142	2.9048	2.9048	1.0964	3.7121	3.7121	1.0927
S4	1.8142	1.8142	3.4308		3.0863	3.0863	2.4150	2.4150	3.7364	2.3673	2.3673	4.4433
S5	3.4308	1.8142	1.8142	3.0863		3.0863	3.7364	2.4150	2.4150	4.4433	2.3673	2.3673
S6	1.8142	3.4308	1.8142	3.0863	3.0863		2.4150	3.7364	2.4150	2.3673	4.4433	2.3673
H7	1.0964	2.9048	2.9048	2.4150	3.7364	2.4150		2.6337	2.6337	1.7683	3.8977	3.8977
H8	2.9048	1.0964	2.9048	2.4150	2.4150	3.7364	2.6337		2.6337	3.8977	1.7683	3.8977
H9	2.9048	2.9048	1.0964	3.7364	2.4150	2.4150	2.6337	2.6337		3.8977	3.8977	1.7683
H10	1.0927	3.7121	3.7121	2.3673	4.4433	2.3673	1.7683	3.8977	3.8977		4.5810	4.5810
H11	3.7121	1.0927	3.7121	2.3673	2.3673	4.4433	3.8977	1.7683	3.8977	4.5810		4.5810
H12	3.7121	3.7121	1.0927	4.4433	2.3673	2.3673	3.8977	3.8977	1.7683	4.5810	4.5810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.426	C1	S6	C3	98.426
C2	S5	C3	98.426	S4	C1	S6	116.548
S4	C1	H7	109.667	S4	C1	H10	106.389
S4	C2	S5	116.548	S4	C2	H8	109.667
S4	C2	H11	106.389	S5	C2	H8	109.667
S5	C2	H11	106.389	S5	C3	S6	116.548
S5	C3	H9	109.667	S5	C3	H12	106.389
S6	C1	H7	109.667	S6	C1	H10	106.389
S6	C3	H9	109.667	S6	C3	H12	106.389
H7	C1	H10	107.757	H8	C2	H11	107.757
H9	C3	H12	107.757

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

using model chemistry: HSEh1PBE/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	-0.644
2	C	-0.644
3	C	-0.644
4	S	0.175
5	S	0.175
6	S	0.175
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.246
11	H	0.246
12	H	0.246

<r²>	274.584
(<r²>)^1/2	16.571

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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