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	hartrees
Energy at 0K	-1311.779696
Energy at 298.15K	-1311.787271
HF Energy	-1311.779696
Nuclear repulsion energy	447.500562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3043	1.15
2	A₁	2985	2944	40.98
3	A₁	1394	1375	16.06
4	A₁	896	884	15.13
5	A₁	639	630	4.43
6	A₁	386	381	0.01
7	A₁	282	278	2.01
8	A₂	1156	1140	0.00
9	A₂	1082	1067	0.00
10	A₂	687	677	0.00
11	E	3087	3045	0.11
11	E	3087	3045	0.11
12	E	2992	2951	3.84
12	E	2992	2951	3.84
13	E	1379	1360	6.19
13	E	1379	1360	6.19
14	E	1216	1199	16.77
14	E	1216	1199	16.77
15	E	1167	1151	19.63
15	E	1167	1151	19.63
16	E	771	761	0.00
16	E	771	761	0.00
17	E	700	691	40.06
17	E	700	691	40.06
18	E	644	635	5.35
18	E	644	635	5.34
19	E	271	268	2.36
19	E	271	268	2.36
20	E	176	174	0.01
20	E	176	174	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.406
C2	1.384	-0.799	0.406
C3	-1.384	-0.799	0.406
S4	1.559	0.900	-0.255
S5	0.000	-1.801	-0.255
S6	-1.559	0.900	-0.255
H7	0.000	1.521	1.508
H8	1.317	-0.761	1.508
H9	-1.317	-0.761	1.508
H10	0.000	2.664	0.137
H11	2.307	-1.332	0.137
H12	-2.307	-1.332	0.137

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7679	2.7679	1.8320	3.4624	1.8320	1.1040	2.9174	2.9174	1.0999	3.7394	3.7394
C2	2.7679		2.7679	1.8320	1.8320	3.4624	2.9174	1.1040	2.9174	3.7394	1.0999	3.7394
C3	2.7679	2.7679		3.4624	1.8320	1.8320	2.9174	2.9174	1.1040	3.7394	3.7394	1.0999
S4	1.8320	1.8320	3.4624		3.1186	3.1186	2.4341	2.4341	3.7604	2.3869	2.3869	4.4821
S5	3.4624	1.8320	1.8320	3.1186		3.1186	3.7604	2.4341	2.4341	4.4821	2.3869	2.3869
S6	1.8320	3.4624	1.8320	3.1186	3.1186		2.4341	3.7604	2.4341	2.3869	4.4821	2.3869
H7	1.1040	2.9174	2.9174	2.4341	3.7604	2.4341		2.6345	2.6345	1.7851	3.9172	3.9172
H8	2.9174	1.1040	2.9174	2.4341	2.4341	3.7604	2.6345		2.6345	3.9172	1.7851	3.9172
H9	2.9174	2.9174	1.1040	3.7604	2.4341	2.4341	2.6345	2.6345		3.9172	3.9172	1.7851
H10	1.0999	3.7394	3.7394	2.3869	4.4821	2.3869	1.7851	3.9172	3.9172		4.6149	4.6149
H11	3.7394	1.0999	3.7394	2.3869	2.3869	4.4821	3.9172	1.7851	3.9172	4.6149		4.6149
H12	3.7394	3.7394	1.0999	4.4821	2.3869	2.3869	3.9172	3.9172	1.7851	4.6149	4.6149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.131	C1	S6	C3	98.131
C2	S5	C3	98.131	S4	C1	S6	116.675
S4	C1	H7	109.493	S4	C1	H10	106.309
S4	C2	S5	116.675	S4	C2	H8	109.494
S4	C2	H11	106.309	S5	C2	H8	109.493
S5	C2	H11	106.309	S5	C3	S6	116.675
S5	C3	H9	109.493	S5	C3	H12	106.309
S6	C1	H7	109.493	S6	C1	H10	106.309
S6	C3	H9	109.494	S6	C3	H12	106.309
H7	C1	H10	108.183	H8	C2	H11	108.183
H9	C3	H12	108.183

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

using model chemistry: PBEPBE/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	-0.526
2	C	-0.526
3	C	-0.526
4	S	0.154
5	S	0.154
6	S	0.154
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	279.020
(<r²>)^1/2	16.704

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

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

States and conformations

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