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	hartrees
Energy at 0K	-1311.875070
Energy at 298.15K	-1311.882690
HF Energy	-1311.875070
Nuclear repulsion energy	448.300357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3034	1.84
2	A₁	2971	2941	57.81
3	A₁	1399	1385	19.57
4	A₁	899	889	22.71
5	A₁	637	630	2.12
6	A₁	386	382	0.22
7	A₁	289	286	1.21
8	A₂	1172	1160	0.00
9	A₂	1099	1087	0.00
10	A₂	679	671	0.00
11	E	3068	3036	0.01
11	E	3068	3036	0.01
12	E	2978	2947	5.04
12	E	2978	2947	5.04
13	E	1383	1369	7.59
13	E	1383	1369	7.59
14	E	1231	1218	14.97
14	E	1231	1218	14.97
15	E	1184	1171	17.93
15	E	1184	1171	17.93
16	E	773	765	0.05
16	E	773	765	0.05
17	E	695	687	45.39
17	E	695	687	45.39
18	E	642	636	7.24
18	E	642	636	7.24
19	E	273	270	2.24
19	E	273	270	2.24
20	E	183	181	0.01
20	E	183	181	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.592	0.408
C2	1.379	-0.796	0.408
C3	-1.379	-0.796	0.408
S4	1.557	0.899	-0.256
S5	0.000	-1.798	-0.256
S6	-1.557	0.899	-0.256
H7	0.000	1.513	1.507
H8	1.310	-0.756	1.507
H9	-1.310	-0.756	1.507
H10	0.000	2.658	0.146
H11	2.302	-1.329	0.146
H12	-2.302	-1.329	0.146

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7577	2.7577	1.8293	3.4544	1.8293	1.1019	2.9052	2.9052	1.0978	3.7285	3.7285
C2	2.7577		2.7577	1.8293	1.8293	3.4544	2.9052	1.1019	2.9052	3.7285	1.0978	3.7285
C3	2.7577	2.7577		3.4544	1.8293	1.8293	2.9052	2.9052	1.1019	3.7285	3.7285	1.0978
S4	1.8293	1.8293	3.4544		3.1136	3.1136	2.4314	2.4314	3.7510	2.3833	2.3833	4.4738
S5	3.4544	1.8293	1.8293	3.1136		3.1136	3.7510	2.4314	2.4314	4.4738	2.3833	2.3833
S6	1.8293	3.4544	1.8293	3.1136	3.1136		2.4314	3.7510	2.4314	2.3833	4.4738	2.3833
H7	1.1019	2.9052	2.9052	2.4314	3.7510	2.4314		2.6203	2.6203	1.7793	3.9025	3.9025
H8	2.9052	1.1019	2.9052	2.4314	2.4314	3.7510	2.6203		2.6203	3.9025	1.7793	3.9025
H9	2.9052	2.9052	1.1019	3.7510	2.4314	2.4314	2.6203	2.6203		3.9025	3.9025	1.7793
H10	1.0978	3.7285	3.7285	2.3833	4.4738	2.3833	1.7793	3.9025	3.9025		4.6039	4.6039
H11	3.7285	1.0978	3.7285	2.3833	2.3833	4.4738	3.9025	1.7793	3.9025	4.6039		4.6039
H12	3.7285	3.7285	1.0978	4.4738	2.3833	2.3833	3.9025	3.9025	1.7793	4.6039	4.6039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.837	C1	S6	C3	97.837
C2	S5	C3	97.837	S4	C1	S6	116.648
S4	C1	H7	109.583	S4	C1	H10	106.324
S4	C2	S5	116.648	S4	C2	H8	109.583
S4	C2	H11	106.324	S5	C2	H8	109.583
S5	C2	H11	106.324	S5	C3	S6	116.648
S5	C3	H9	109.583	S5	C3	H12	106.324
S6	C1	H7	109.583	S6	C1	H10	106.324
S6	C3	H9	109.583	S6	C3	H12	106.324
H7	C1	H10	107.974	H8	C2	H11	107.974
H9	C3	H12	107.974

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.766
2	C	-0.766
3	C	-0.766
4	S	0.207
5	S	0.207
6	S	0.207
7	H	0.270
8	H	0.270
9	H	0.270
10	H	0.290
11	H	0.290
12	H	0.290

<r²>	278.891
(<r²>)^1/2	16.700

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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