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	hartrees
Energy at 0K	-1311.833414
Energy at 298.15K	-1311.840966
HF Energy	-1311.833414
Nuclear repulsion energy	447.123741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3050	1.32
2	A₁	2962	2945	46.19
3	A₁	1350	1342	13.50
4	A₁	875	870	10.35
5	A₁	635	631	4.06
6	A₁	383	381	0.00
7	A₁	285	284	1.79
8	A₂	1112	1106	0.00
9	A₂	1049	1043	0.00
10	A₂	681	677	0.00
11	E	3070	3052	0.10
11	E	3070	3052	0.10
12	E	2970	2953	6.08
12	E	2970	2953	6.08
13	E	1336	1328	3.41
13	E	1336	1328	3.41
14	E	1176	1169	13.57
14	E	1176	1169	13.58
15	E	1129	1123	14.77
15	E	1129	1123	14.77
16	E	752	748	0.06
16	E	752	748	0.06
17	E	697	693	39.36
17	E	697	693	39.36
18	E	642	639	5.41
18	E	642	639	5.41
19	E	271	269	2.19
19	E	271	269	2.20
20	E	178	177	0.00
20	E	178	177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.410
C2	1.384	-0.799	0.410
C3	-1.384	-0.799	0.410
S4	1.559	0.900	-0.257
S5	0.000	-1.800	-0.257
S6	-1.559	0.900	-0.257
H7	0.000	1.514	1.518
H8	1.311	-0.757	1.518
H9	-1.311	-0.757	1.518
H10	0.000	2.671	0.140
H11	2.313	-1.336	0.140
H12	-2.313	-1.336	0.140

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7673	2.7673	1.8337	3.4629	1.8337	1.1115	2.9138	2.9138	1.1069	3.7455	3.7455
C2	2.7673		2.7673	1.8337	1.8337	3.4629	2.9138	1.1115	2.9138	3.7455	1.1069	3.7455
C3	2.7673	2.7673		3.4629	1.8337	1.8337	2.9138	2.9138	1.1115	3.7455	3.7455	1.1069
S4	1.8337	1.8337	3.4629		3.1182	3.1182	2.4411	2.4410	3.7595	2.3926	2.3926	4.4890
S5	3.4629	1.8337	1.8337	3.1182		3.1182	3.7595	2.4411	2.4411	4.4890	2.3926	2.3926
S6	1.8337	3.4629	1.8337	3.1182	3.1182		2.4411	3.7595	2.4410	2.3926	4.4890	2.3926
H7	1.1115	2.9138	2.9138	2.4411	3.7595	2.4411		2.6216	2.6216	1.8000	3.9204	3.9204
H8	2.9138	1.1115	2.9138	2.4410	2.4411	3.7595	2.6216		2.6216	3.9204	1.8000	3.9204
H9	2.9138	2.9138	1.1115	3.7595	2.4411	2.4410	2.6216	2.6216		3.9204	3.9204	1.8000
H10	1.1069	3.7455	3.7455	2.3926	4.4890	2.3926	1.8000	3.9204	3.9204		4.6266	4.6266
H11	3.7455	1.1069	3.7455	2.3926	2.3926	4.4890	3.9204	1.8000	3.9204	4.6266		4.6266
H12	3.7455	3.7455	1.1069	4.4890	2.3926	2.3926	3.9204	3.9204	1.8000	4.6266	4.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.980	C1	S6	C3	97.980
C2	S5	C3	97.980	S4	C1	S6	116.483
S4	C1	H7	109.507	S4	C1	H10	106.269
S4	C2	S5	116.483	S4	C2	H8	109.507
S4	C2	H11	106.269	S5	C2	H8	109.507
S5	C2	H11	106.269	S5	C3	S6	116.483
S5	C3	H9	109.507	S5	C3	H12	106.269
S6	C1	H7	109.507	S6	C1	H10	106.269
S6	C3	H9	109.507	S6	C3	H12	106.269
H7	C1	H10	108.466	H8	C2	H11	108.466
H9	C3	H12	108.466

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.213
2	C	-0.213
3	C	-0.213
4	S	0.026
5	S	0.026
6	S	0.026
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	279.045
(<r²>)^1/2	16.705

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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