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	hartrees
Energy at 0K	-1306.294773
Energy at 298.15K	-1306.302492
HF Energy	-1306.294773
Nuclear repulsion energy	447.688341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3014	1.09
2	A₁	3056	2940	36.79
3	A₁	1501	1444	21.44
4	A₁	944	908	20.18
5	A₁	636	612	4.37
6	A₁	402	387	0.00
7	A₁	288	277	2.47
8	A₂	1242	1195	0.00
9	A₂	1159	1115	0.00
10	A₂	691	665	0.00
11	E	3135	3016	0.05
11	E	3135	3016	0.05
12	E	3061	2944	3.82
12	E	3061	2944	3.82
13	E	1486	1430	9.45
13	E	1486	1430	9.45
14	E	1290	1241	8.28
14	E	1290	1241	8.28
15	E	1241	1194	20.07
15	E	1241	1194	20.07
16	E	820	788	0.27
16	E	820	788	0.27
17	E	697	670	31.51
17	E	697	670	31.51
18	E	639	615	6.49
18	E	639	615	6.49
19	E	281	271	1.68
19	E	281	271	1.68
20	E	177	170	0.00
20	E	177	170	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.600	0.414
C2	1.386	-0.800	0.414
C3	-1.386	-0.800	0.414
S4	1.556	0.898	-0.259
S5	0.000	-1.797	-0.259
S6	-1.556	0.898	-0.259
H7	0.000	1.513	1.506
H8	1.310	-0.756	1.506
H9	-1.310	-0.756	1.506
H10	0.000	2.661	0.153
H11	2.305	-1.331	0.153
H12	-2.305	-1.331	0.153

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7712	2.7712	1.8348	3.4627	1.8348	1.0953	2.9089	2.9089	1.0930	3.7374	3.7374
C2	2.7712		2.7712	1.8348	1.8348	3.4627	2.9089	1.0953	2.9089	3.7375	1.0930	3.7374
C3	2.7712	2.7712		3.4627	1.8348	1.8348	2.9089	2.9089	1.0953	3.7375	3.7374	1.0930
S4	1.8348	1.8348	3.4627		3.1119	3.1119	2.4319	2.4319	3.7509	2.3873	2.3873	4.4770
S5	3.4627	1.8348	1.8348	3.1119		3.1119	3.7509	2.4319	2.4319	4.4770	2.3873	2.3873
S6	1.8348	3.4627	1.8348	3.1119	3.1119		2.4319	3.7509	2.4319	2.3873	4.4770	2.3873
H7	1.0953	2.9089	2.9089	2.4319	3.7509	2.4319		2.6206	2.6206	1.7745	3.9024	3.9024
H8	2.9089	1.0953	2.9089	2.4319	2.4319	3.7509	2.6206		2.6206	3.9024	1.7745	3.9024
H9	2.9089	2.9089	1.0953	3.7509	2.4319	2.4319	2.6206	2.6206		3.9024	3.9024	1.7745
H10	1.0930	3.7375	3.7375	2.3873	4.4770	2.3873	1.7745	3.9024	3.9024		4.6095	4.6095
H11	3.7374	1.0930	3.7374	2.3873	2.3873	4.4770	3.9024	1.7745	3.9024	4.6095		4.6095
H12	3.7374	3.7374	1.0930	4.4770	2.3873	2.3873	3.9024	3.9024	1.7745	4.6095	4.6095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.082	C1	S6	C3	98.082
C2	S5	C3	98.082	S4	C1	S6	115.995
S4	C1	H7	109.597	S4	C1	H10	106.483
S4	C2	S5	115.995	S4	C2	H8	109.597
S4	C2	H11	106.483	S5	C2	H8	109.597
S5	C2	H11	106.483	S5	C3	S6	115.995
S5	C3	H9	109.597	S5	C3	H12	106.483
S6	C1	H7	109.597	S6	C1	H10	106.483
S6	C3	H9	109.597	S6	C3	H12	106.483
H7	C1	H10	108.366	H8	C2	H11	108.366
H9	C3	H12	108.366

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

using model chemistry: B3LYP/3-21G*

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	-0.711
2	C	-0.711
3	C	-0.711
4	S	0.217
5	S	0.217
6	S	0.217
7	H	0.237
8	H	0.237
9	H	0.237
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	278.906
(<r²>)^1/2	16.700

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

using model chemistry: B3LYP/3-21G*

States and conformations

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