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	hartrees
Energy at 0K	-1306.323625
Energy at 298.15K	-1306.331475
HF Energy	-1306.323625
Nuclear repulsion energy	453.101820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3016	0.31
2	A₁	3066	2928	36.55
3	A₁	1495	1428	35.55
4	A₁	949	907	20.65
5	A₁	661	631	5.04
6	A₁	406	387	0.13
7	A₁	301	287	1.77
8	A₂	1250	1194	0.00
9	A₂	1167	1115	0.00
10	A₂	735	702	0.00
11	E	3161	3018	0.28
11	E	3161	3018	0.28
12	E	3076	2937	2.65
12	E	3076	2937	2.65
13	E	1480	1413	13.49
13	E	1480	1413	13.52
14	E	1296	1237	5.42
14	E	1296	1237	5.44
15	E	1251	1194	19.38
15	E	1251	1194	19.38
16	E	821	784	0.28
16	E	821	784	0.28
17	E	736	702	33.19
17	E	736	702	33.16
18	E	665	635	4.35
18	E	665	635	4.31
19	E	279	266	1.64
19	E	279	266	1.63
20	E	183	175	0.04
20	E	183	175	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.569	0.419
C2	1.359	-0.785	0.419
C3	-1.359	-0.785	0.419
S4	1.536	0.887	-0.263
S5	0.000	-1.774	-0.263
S6	-1.536	0.887	-0.263
H7	0.000	1.451	1.507
H8	1.256	-0.725	1.507
H9	-1.256	-0.725	1.507
H10	0.000	2.638	0.194
H11	2.284	-1.319	0.194
H12	-2.284	-1.319	0.194

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7182	2.7182	1.8141	3.4122	1.8141	1.0950	2.8335	2.8335	1.0914	3.6890	3.6890
C2	2.7182		2.7182	1.8141	1.8141	3.4122	2.8335	1.0950	2.8335	3.6890	1.0914	3.6890
C3	2.7182	2.7182		3.4122	1.8141	1.8141	2.8335	2.8335	1.0950	3.6890	3.6890	1.0914
S4	1.8141	1.8141	3.4122		3.0726	3.0726	2.4110	2.4110	3.6787	2.3736	2.3736	4.4352
S5	3.4122	1.8141	1.8141	3.0726		3.0726	3.6787	2.4110	2.4110	4.4352	2.3736	2.3736
S6	1.8141	3.4122	1.8141	3.0726	3.0726		2.4110	3.6787	2.4110	2.3736	4.4352	2.3736
H7	1.0950	2.8335	2.8335	2.4110	3.6787	2.4110		2.5127	2.5127	1.7697	3.8224	3.8224
H8	2.8335	1.0950	2.8335	2.4110	2.4110	3.6787	2.5127		2.5127	3.8224	1.7697	3.8224
H9	2.8335	2.8335	1.0950	3.6787	2.4110	2.4110	2.5127	2.5127		3.8224	3.8224	1.7697
H10	1.0914	3.6890	3.6890	2.3736	4.4352	2.3736	1.7697	3.8224	3.8224		4.5683	4.5683
H11	3.6890	1.0914	3.6890	2.3736	2.3736	4.4352	3.8224	1.7697	3.8224	4.5683		4.5683
H12	3.6890	3.6890	1.0914	4.4352	2.3736	2.3736	3.8224	3.8224	1.7697	4.5683	4.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.041	C1	S6	C3	97.041
C2	S5	C3	97.041	S4	C1	S6	115.743
S4	C1	H7	109.449	S4	C1	H10	106.911
S4	C2	S5	115.743	S4	C2	H8	109.449
S4	C2	H11	106.911	S5	C2	H8	109.449
S5	C2	H11	106.911	S5	C3	S6	115.743
S5	C3	H9	109.449	S5	C3	H12	106.911
S6	C1	H7	109.449	S6	C1	H10	106.911
S6	C3	H9	109.449	S6	C3	H12	106.911
H7	C1	H10	108.081	H8	C2	H11	108.081
H9	C3	H12	108.081

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

using model chemistry: B1B95/3-21G*

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	-0.776
2	C	-0.776
3	C	-0.776
4	S	0.238
5	S	0.238
6	S	0.238
7	H	0.256
8	H	0.256
9	H	0.256
10	H	0.282
11	H	0.282
12	H	0.282

<r²>	272.389
(<r²>)^1/2	16.504

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

using model chemistry: B1B95/3-21G*

States and conformations

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