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	hartrees
Energy at 0K	-1311.771582
Energy at 298.15K	-1311.779179
HF Energy	-1311.771582
Nuclear repulsion energy	447.400293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3032	1.13
2	A₁	2985	2935	43.67
3	A₁	1413	1390	16.67
4	A₁	903	889	16.05
5	A₁	640	629	4.39
6	A₁	388	381	0.00
7	A₁	285	280	2.01
8	A₂	1173	1154	0.00
9	A₂	1096	1078	0.00
10	A₂	687	676	0.00
11	E	3084	3034	0.02
11	E	3084	3034	0.02
12	E	2992	2942	4.27
12	E	2992	2942	4.27
13	E	1399	1376	6.47
13	E	1399	1376	6.47
14	E	1231	1211	18.23
14	E	1231	1211	18.23
15	E	1181	1161	20.21
15	E	1181	1161	20.21
16	E	780	767	0.01
16	E	780	767	0.01
17	E	701	690	40.67
17	E	701	690	40.67
18	E	646	636	5.53
18	E	646	636	5.53
19	E	274	269	2.41
19	E	274	269	2.41
20	E	180	177	0.00
20	E	180	177	0.00

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	-0.761	1.509
H9	-1.317	-0.761	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		2.7680	2.7680	1.8324	3.4627	1.8324	1.1050	2.9177	2.9177	1.1009	3.7407	3.7407
C2	2.7680		2.7680	1.8324	1.8324	3.4627	2.9177	1.1050	2.9177	3.7407	1.1009	3.7407
C3	2.7680	2.7680		3.4627	1.8324	1.8324	2.9177	2.9177	1.1050	3.7407	3.7407	1.1009
S4	1.8324	1.8324	3.4627		3.1188	3.1188	2.4355	2.4355	3.7614	2.3884	2.3884	4.4838
S5	3.4627	1.8324	1.8324	3.1188		3.1188	3.7614	2.4355	2.4355	4.4838	2.3884	2.3884
S6	1.8324	3.4627	1.8324	3.1188	3.1188		2.4355	3.7614	2.4355	2.3884	4.4838	2.3884
H7	1.1050	2.9177	2.9177	2.4355	3.7614	2.4355		2.6345	2.6345	1.7857	3.9183	3.9183
H8	2.9177	1.1050	2.9177	2.4355	2.4355	3.7614	2.6345		2.6345	3.9183	1.7857	3.9183
H9	2.9177	2.9177	1.1050	3.7614	2.4355	2.4355	2.6345	2.6345		3.9183	3.9183	1.7857
H10	1.1009	3.7407	3.7407	2.3884	4.4838	2.3884	1.7857	3.9183	3.9183		4.6173	4.6173
H11	3.7407	1.1009	3.7407	2.3884	2.3884	4.4838	3.9183	1.7857	3.9183	4.6173		4.6173
H12	3.7407	3.7407	1.1009	4.4838	2.3884	2.3884	3.9183	3.9183	1.7857	4.6173	4.6173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.102	C1	S6	C3	98.102
C2	S5	C3	98.102	S4	C1	S6	116.646
S4	C1	H7	109.521	S4	C1	H10	106.334
S4	C2	S5	116.646	S4	C2	H8	109.521
S4	C2	H11	106.334	S5	C2	H8	109.521
S5	C2	H11	106.334	S5	C3	S6	116.646
S5	C3	H9	109.521	S5	C3	H12	106.334
S6	C1	H7	109.521	S6	C1	H10	106.334
S6	C3	H9	109.521	S6	C3	H12	106.334
H7	C1	H10	108.099	H8	C2	H11	108.099
H9	C3	H12	108.099

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

using model chemistry: PBEPBEultrafine/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>	279.097
(<r²>)^1/2	16.706

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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