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	hartrees
Energy at 0K	-1309.766167
Energy at 298.15K	-1309.774394
HF Energy	-1309.766167
Nuclear repulsion energy	453.384401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	2978	2.71
2	A₁	3201	2914	30.65
3	A₁	1571	1430	7.19
4	A₁	1005	915	12.04
5	A₁	700	637	4.17
6	A₁	434	395	0.00
7	A₁	304	277	2.61
8	A₂	1315	1197	0.00
9	A₂	1209	1101	0.00
10	A₂	850	774	0.00
11	E	3272	2978	0.17
11	E	3272	2978	0.17
12	E	3204	2917	6.11
12	E	3204	2917	6.11
13	E	1556	1417	2.32
13	E	1556	1417	2.32
14	E	1374	1251	16.09
14	E	1374	1251	16.09
15	E	1300	1184	15.15
15	E	1300	1184	15.15
16	E	872	794	0.86
16	E	872	794	0.86
17	E	814	741	21.66
17	E	814	741	21.66
18	E	714	650	0.15
18	E	714	650	0.15
19	E	304	276	0.99
19	E	304	276	0.99
20	E	186	169	0.00
20	E	186	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.600	0.391
C2	1.386	-0.800	0.391
C3	-1.386	-0.800	0.391
S4	1.533	0.885	-0.244
S5	0.000	-1.771	-0.244
S6	-1.533	0.885	-0.244
H7	0.000	1.568	1.471
H8	1.358	-0.784	1.471
H9	-1.358	-0.784	1.471
H10	0.000	2.635	0.086
H11	2.282	-1.318	0.086
H12	-2.282	-1.318	0.086

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7719	2.7719	1.8074	3.4304	1.8074	1.0805	2.9487	2.9487	1.0790	3.7171	3.7171
C2	2.7719		2.7719	1.8074	1.8074	3.4304	2.9487	1.0805	2.9487	3.7171	1.0790	3.7171
C3	2.7719	2.7719		3.4304	1.8074	1.8074	2.9487	2.9487	1.0805	3.7171	3.7171	1.0790
S4	1.8074	1.8074	3.4304		3.0669	3.0669	2.4000	2.4000	3.7534	2.3502	2.3502	4.4184
S5	3.4304	1.8074	1.8074	3.0669		3.0669	3.7534	2.4000	2.4000	4.4184	2.3502	2.3502
S6	1.8074	3.4304	1.8074	3.0669	3.0669		2.4000	3.7534	2.4000	2.3502	4.4184	2.3502
H7	1.0805	2.9487	2.9487	2.4000	3.7534	2.4000		2.7155	2.7155	1.7487	3.9311	3.9311
H8	2.9487	1.0805	2.9487	2.4000	2.4000	3.7534	2.7155		2.7155	3.9311	1.7487	3.9311
H9	2.9487	2.9487	1.0805	3.7534	2.4000	2.4000	2.7155	2.7155		3.9311	3.9311	1.7487
H10	1.0790	3.7171	3.7171	2.3502	4.4184	2.3502	1.7487	3.9311	3.9311		4.5646	4.5646
H11	3.7171	1.0790	3.7171	2.3502	2.3502	4.4184	3.9311	1.7487	3.9311	4.5646		4.5646
H12	3.7171	3.7171	1.0790	4.4184	2.3502	2.3502	3.9311	3.9311	1.7487	4.5646	4.5646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	100.143	C1	S6	C3	100.143
C2	S5	C3	100.143	S4	C1	S6	116.086
S4	C1	H7	109.848	S4	C1	H10	106.268
S4	C2	S5	116.086	S4	C2	H8	109.848
S4	C2	H11	106.267	S5	C2	H8	109.848
S5	C2	H11	106.268	S5	C3	S6	116.086
S5	C3	H9	109.848	S5	C3	H12	106.268
S6	C1	H7	109.848	S6	C1	H10	106.268
S6	C3	H9	109.848	S6	C3	H12	106.267
H7	C1	H10	108.144	H8	C2	H11	108.144
H9	C3	H12	108.144

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.290
2	C	-0.290
3	C	-0.290
4	S	-0.244
5	S	-0.244
6	S	-0.244
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.335
11	H	0.335
12	H	0.335

<r²>	273.966
(<r²>)^1/2	16.552

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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