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	hartrees
Energy at 0K	-1312.050679
Energy at 298.15K	-1312.058540
HF Energy	-1312.050679
Nuclear repulsion energy	452.466201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3028	1.11
2	A₁	3060	2939	45.89
3	A₁	1428	1372	17.11
4	A₁	927	890	23.16
5	A₁	669	643	2.63
6	A₁	402	386	0.14
7	A₁	293	282	1.71
8	A₂	1207	1159	0.00
9	A₂	1124	1080	0.00
10	A₂	754	724	0.00
11	E	3154	3029	0.10
11	E	3154	3029	0.10
12	E	3066	2945	3.49
12	E	3066	2945	3.49
13	E	1412	1356	7.12
13	E	1412	1356	7.12
14	E	1266	1216	14.26
14	E	1266	1216	14.25
15	E	1211	1163	17.40
15	E	1211	1163	17.41
16	E	794	762	1.44
16	E	794	762	1.44
17	E	749	719	35.22
17	E	749	719	35.22
18	E	677	650	3.08
18	E	677	650	3.08
19	E	282	271	1.53
19	E	282	271	1.53
20	E	182	175	0.01
20	E	182	175	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.583	0.403
C2	1.371	-0.791	0.403
C3	-1.371	-0.791	0.403
S4	1.540	0.889	-0.253
S5	0.000	-1.778	-0.253
S6	-1.540	0.889	-0.253
H7	0.000	1.514	1.495
H8	1.311	-0.757	1.495
H9	-1.311	-0.757	1.495
H10	0.000	2.639	0.132
H11	2.285	-1.319	0.132
H12	-2.285	-1.319	0.132

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7414	2.7414	1.8118	3.4245	1.8118	1.0941	2.8956	2.8956	1.0902	3.7039	3.7039
C2	2.7414		2.7414	1.8118	1.8118	3.4245	2.8956	1.0941	2.8956	3.7039	1.0902	3.7039
C3	2.7414	2.7414		3.4245	1.8118	1.8118	2.8956	2.8956	1.0941	3.7039	3.7039	1.0902
S4	1.8118	1.8118	3.4245		3.0803	3.0803	2.4115	2.4115	3.7271	2.3626	2.3626	4.4341
S5	3.4245	1.8118	1.8118	3.0803		3.0803	3.7271	2.4115	2.4115	4.4341	2.3626	2.3626
S6	1.8118	3.4245	1.8118	3.0803	3.0803		2.4115	3.7271	2.4115	2.3626	4.4341	2.3626
H7	1.0941	2.8956	2.8956	2.4115	3.7271	2.4115		2.6218	2.6218	1.7669	3.8866	3.8866
H8	2.8956	1.0941	2.8956	2.4115	2.4115	3.7271	2.6218		2.6218	3.8866	1.7669	3.8866
H9	2.8956	2.8956	1.0941	3.7271	2.4115	2.4115	2.6218	2.6218		3.8866	3.8866	1.7669
H10	1.0902	3.7039	3.7039	2.3626	4.4341	2.3626	1.7669	3.8866	3.8866		4.5707	4.5707
H11	3.7039	1.0902	3.7039	2.3626	2.3626	4.4341	3.8866	1.7669	3.8866	4.5707		4.5707
H12	3.7039	3.7039	1.0902	4.4341	2.3626	2.3626	3.8866	3.8866	1.7669	4.5707	4.5707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.319	C1	S6	C3	98.319
C2	S5	C3	98.319	S4	C1	S6	116.439
S4	C1	H7	109.687	S4	C1	H10	106.326
S4	C2	S5	116.439	S4	C2	H8	109.687
S4	C2	H11	106.326	S5	C2	H8	109.687
S5	C2	H11	106.326	S5	C3	S6	116.439
S5	C3	H9	109.687	S5	C3	H12	106.326
S6	C1	H7	109.687	S6	C1	H10	106.326
S6	C3	H9	109.687	S6	C3	H12	106.326
H7	C1	H10	107.977	H8	C2	H11	107.977
H9	C3	H12	107.977

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

using model chemistry: HSEh1PBE/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	-0.566
2	C	-0.566
3	C	-0.566
4	S	0.161
5	S	0.161
6	S	0.161
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.211
11	H	0.211
12	H	0.211

<r²>	274.304
(<r²>)^1/2	16.562

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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