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	hartrees
Energy at 0K	-1311.920915
Energy at 298.15K	-1311.928503
HF Energy	-1311.920915
Nuclear repulsion energy	449.671527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3038	1.44
2	A₁	2964	2944	42.00
3	A₁	1376	1367	13.03
4	A₁	884	878	9.15
5	A₁	636	632	2.94
6	A₁	381	378	0.00
7	A₁	282	280	1.67
8	A₂	1133	1126	0.00
9	A₂	1065	1058	0.00
10	A₂	687	682	0.00
11	E	3061	3040	0.05
11	E	3061	3040	0.05
12	E	2972	2952	4.84
12	E	2972	2952	4.84
13	E	1364	1355	3.37
13	E	1364	1355	3.37
14	E	1190	1182	10.15
14	E	1190	1182	10.15
15	E	1144	1136	14.07
15	E	1144	1136	14.07
16	E	763	758	0.04
16	E	763	758	0.04
17	E	699	694	35.34
17	E	699	694	35.33
18	E	645	640	5.29
18	E	645	640	5.29
19	E	269	268	2.29
19	E	269	268	2.29
20	E	177	176	0.00
20	E	177	176	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.593	0.406
C2	1.380	-0.797	0.406
C3	-1.380	-0.797	0.406
S4	1.550	0.895	-0.255
S5	0.000	-1.790	-0.255
S6	-1.550	0.895	-0.255
H7	0.000	1.514	1.503
H8	1.311	-0.757	1.503
H9	-1.311	-0.757	1.503
H10	0.000	2.655	0.133
H11	2.299	-1.327	0.133
H12	-2.299	-1.327	0.133

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7594	2.7594	1.8237	3.4465	1.8237	1.1000	2.9063	2.9063	1.0961	3.7268	3.7268
C2	2.7594		2.7594	1.8237	1.8237	3.4465	2.9063	1.1000	2.9063	3.7268	1.0961	3.7268
C3	2.7594	2.7594		3.4465	1.8237	1.8237	2.9063	2.9063	1.1000	3.7268	3.7268	1.0961
S4	1.8237	1.8237	3.4465		3.0995	3.0995	2.4239	2.4239	3.7422	2.3768	2.3768	4.4610
S5	3.4465	1.8237	1.8237	3.0995		3.0995	3.7422	2.4239	2.4239	4.4610	2.3768	2.3768
S6	1.8237	3.4465	1.8237	3.0995	3.0995		2.4239	3.7422	2.4239	2.3768	4.4610	2.3768
H7	1.1000	2.9063	2.9063	2.4239	3.7422	2.4239		2.6225	2.6225	1.7828	3.9034	3.9034
H8	2.9063	1.1000	2.9063	2.4239	2.4239	3.7422	2.6225		2.6225	3.9034	1.7828	3.9034
H9	2.9063	2.9063	1.1000	3.7422	2.4239	2.4239	2.6225	2.6225		3.9034	3.9034	1.7828
H10	1.0961	3.7268	3.7268	2.3768	4.4610	2.3768	1.7828	3.9034	3.9034		4.5979	4.5979
H11	3.7268	1.0961	3.7268	2.3768	2.3768	4.4610	3.9034	1.7828	3.9034	4.5979		4.5979
H12	3.7268	3.7268	1.0961	4.4610	2.3768	2.3768	3.9034	3.9034	1.7828	4.5979	4.5979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.318	C1	S6	C3	98.318
C2	S5	C3	98.318	S4	C1	S6	116.378
S4	C1	H7	109.500	S4	C1	H10	106.295
S4	C2	S5	116.378	S4	C2	H8	109.500
S4	C2	H11	106.295	S5	C2	H8	109.500
S5	C2	H11	106.295	S5	C3	S6	116.378
S5	C3	H9	109.500	S5	C3	H12	106.295
S6	C1	H7	109.500	S6	C1	H10	106.295
S6	C3	H9	109.500	S6	C3	H12	106.295
H7	C1	H10	108.548	H8	C2	H11	108.548
H9	C3	H12	108.548

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.199
2	C	-0.199
3	C	-0.199
4	S	-0.031
5	S	-0.031
6	S	-0.031
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.118
11	H	0.118
12	H	0.118

<r²>	276.707
(<r²>)^1/2	16.634

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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