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	hartrees
Energy at 0K	-1311.771579
Energy at 298.15K	-1311.779153
HF Energy	-1311.771579
Nuclear repulsion energy	447.396478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3039	1.11
2	A₁	2985	2942	43.71
3	A₁	1413	1393	16.77
4	A₁	903	890	16.00
5	A₁	640	631	4.40
6	A₁	387	382	0.01
7	A₁	282	278	1.98
8	A₂	1172	1155	0.00
9	A₂	1095	1079	0.00
10	A₂	688	678	0.00
11	E	3085	3041	0.02
11	E	3085	3041	0.02
12	E	2992	2949	4.26
12	E	2992	2949	4.27
13	E	1398	1378	6.40
13	E	1398	1378	6.40
14	E	1231	1214	18.17
14	E	1231	1214	18.17
15	E	1180	1163	20.31
15	E	1180	1163	20.31
16	E	779	768	0.00
16	E	779	768	0.00
17	E	702	692	40.68
17	E	702	692	40.68
18	E	645	636	5.54
18	E	645	636	5.54
19	E	272	268	2.37
19	E	272	268	2.37
20	E	176	173	0.01
20	E	176	173	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.407
C2	1.384	-0.799	0.407
C3	-1.384	-0.799	0.407
S4	1.559	0.900	-0.256
S5	0.000	-1.801	-0.256
S6	-1.559	0.900	-0.256
H7	0.000	1.521	1.509
H8	1.317	-0.760	1.509
H9	-1.317	-0.760	1.509
H10	0.000	2.666	0.139
H11	2.309	-1.333	0.139
H12	-2.309	-1.333	0.139

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7679	2.7679	1.8324	3.4627	1.8324	1.1050	2.9173	2.9173	1.1009	3.7407	3.7407
C2	2.7679		2.7679	1.8324	1.8324	3.4627	2.9173	1.1050	2.9173	3.7407	1.1009	3.7407
C3	2.7679	2.7679		3.4627	1.8324	1.8324	2.9173	2.9173	1.1050	3.7407	3.7407	1.1009
S4	1.8324	1.8324	3.4627		3.1188	3.1188	2.4356	2.4356	3.7611	2.3885	2.3885	4.4839
S5	3.4627	1.8324	1.8324	3.1188		3.1188	3.7611	2.4356	2.4356	4.4839	2.3885	2.3885
S6	1.8324	3.4627	1.8324	3.1188	3.1188		2.4356	3.7611	2.4356	2.3885	4.4839	2.3885
H7	1.1050	2.9173	2.9173	2.4356	3.7611	2.4356		2.6336	2.6336	1.7858	3.9178	3.9178
H8	2.9173	1.1050	2.9173	2.4356	2.4356	3.7611	2.6336		2.6336	3.9178	1.7858	3.9178
H9	2.9173	2.9173	1.1050	3.7611	2.4356	2.4356	2.6336	2.6336		3.9178	3.9178	1.7858
H10	1.1009	3.7407	3.7407	2.3885	4.4839	2.3885	1.7858	3.9178	3.9178		4.6174	4.6174
H11	3.7407	1.1009	3.7407	2.3885	2.3885	4.4839	3.9178	1.7858	3.9178	4.6174		4.6174
H12	3.7407	3.7407	1.1009	4.4839	2.3885	2.3885	3.9178	3.9178	1.7858	4.6174	4.6174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.095	C1	S6	C3	98.095
C2	S5	C3	98.095	S4	C1	S6	116.639
S4	C1	H7	109.517	S4	C1	H10	106.340
S4	C2	S5	116.639	S4	C2	H8	109.517
S4	C2	H11	106.340	S5	C2	H8	109.517
S5	C2	H11	106.340	S5	C3	S6	116.639
S5	C3	H9	109.517	S5	C3	H12	106.340
S6	C1	H7	109.517	S6	C1	H10	106.340
S6	C3	H9	109.517	S6	C3	H12	106.340
H7	C1	H10	108.106	H8	C2	H11	108.106
H9	C3	H12	108.106

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	-0.605
2	C	-0.605
3	C	-0.605
4	S	0.162
5	S	0.162
6	S	0.162
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.232
11	H	0.232
12	H	0.232

<r²>	279.096
(<r²>)^1/2	16.706

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)