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	hartrees
Energy at 0K	-1311.955029
Energy at 298.15K	-1311.962884
HF Energy	-1311.955029
Nuclear repulsion energy	451.789325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3026	0.86
2	A₁	3074	2934	36.71
3	A₁	1445	1379	17.18
4	A₁	933	890	17.11
5	A₁	672	641	4.96
6	A₁	406	387	0.03
7	A₁	292	279	2.38
8	A₂	1211	1155	0.00
9	A₂	1127	1076	0.00
10	A₂	764	729	0.00
11	E	3173	3028	0.18
11	E	3173	3028	0.18
12	E	3081	2940	3.33
12	E	3081	2940	3.33
13	E	1429	1363	7.54
13	E	1429	1363	7.54
14	E	1269	1211	15.19
14	E	1269	1211	15.19
15	E	1215	1160	20.89
15	E	1215	1160	20.90
16	E	803	766	0.49
16	E	803	766	0.49
17	E	756	721	31.55
17	E	756	721	31.55
18	E	680	649	2.32
18	E	680	649	2.32
19	E	284	271	1.73
19	E	284	271	1.73
20	E	181	173	0.00
20	E	181	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.586	0.401
C2	1.374	-0.793	0.401
C3	-1.374	-0.793	0.401
S4	1.543	0.891	-0.252
S5	0.000	-1.782	-0.252
S6	-1.543	0.891	-0.252
H7	0.000	1.521	1.495
H8	1.318	-0.761	1.495
H9	-1.318	-0.761	1.495
H10	0.000	2.644	0.128
H11	2.289	-1.322	0.128
H12	-2.289	-1.322	0.128

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7473	2.7473	1.8138	3.4303	1.8138	1.0958	2.9053	2.9053	1.0920	3.7110	3.7110
C2	2.7473		2.7473	1.8138	1.8138	3.4303	2.9053	1.0958	2.9053	3.7110	1.0920	3.7110
C3	2.7473	2.7473		3.4303	1.8138	1.8138	2.9053	2.9053	1.0958	3.7110	3.7110	1.0920
S4	1.8138	1.8138	3.4303		3.0857	3.0857	2.4141	2.4141	3.7362	2.3658	2.3658	4.4414
S5	3.4303	1.8138	1.8138	3.0857		3.0857	3.7362	2.4141	2.4141	4.4414	2.3658	2.3658
S6	1.8138	3.4303	1.8138	3.0857	3.0857		2.4141	3.7362	2.4141	2.3658	4.4414	2.3658
H7	1.0958	2.9053	2.9053	2.4141	3.7362	2.4141		2.6352	2.6352	1.7681	3.8977	3.8977
H8	2.9053	1.0958	2.9053	2.4141	2.4141	3.7362	2.6352		2.6352	3.8977	1.7681	3.8977
H9	2.9053	2.9053	1.0958	3.7362	2.4141	2.4141	2.6352	2.6352		3.8977	3.8977	1.7681
H10	1.0920	3.7110	3.7110	2.3658	4.4414	2.3658	1.7681	3.8977	3.8977		4.5788	4.5788
H11	3.7110	1.0920	3.7110	2.3658	2.3658	4.4414	3.8977	1.7681	3.8977	4.5788		4.5788
H12	3.7110	3.7110	1.0920	4.4414	2.3658	2.3658	3.8977	3.8977	1.7681	4.5788	4.5788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.462	C1	S6	C3	98.462
C2	S5	C3	98.462	S4	C1	S6	116.565
S4	C1	H7	109.662	S4	C1	H10	106.349
S4	C2	S5	116.565	S4	C2	H8	109.662
S4	C2	H11	106.349	S5	C2	H8	109.662
S5	C2	H11	106.349	S5	C3	S6	116.565
S5	C3	H9	109.662	S5	C3	H12	106.349
S6	C1	H7	109.662	S6	C1	H10	106.349
S6	C3	H9	109.662	S6	C3	H12	106.349
H7	C1	H10	107.835	H8	C2	H11	107.835
H9	C3	H12	107.835

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

using model chemistry: HSEh1PBE/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	-0.560
2	C	-0.560
3	C	-0.560
4	S	0.168
5	S	0.168
6	S	0.168
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.207
11	H	0.207
12	H	0.207

<r²>	274.486
(<r²>)^1/2	16.568

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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