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	hartrees
Energy at 0K	-1311.950838
Energy at 298.15K	-1311.958647
HF Energy	-1311.950838
Nuclear repulsion energy	451.454883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3037	0.81
2	A₁	3059	2941	38.39
3	A₁	1404	1350	14.86
4	A₁	910	875	12.41
5	A₁	668	642	4.67
6	A₁	400	385	0.01
7	A₁	290	279	2.45
8	A₂	1165	1120	0.00
9	A₂	1094	1052	0.00
10	A₂	760	731	0.00
11	E	3161	3039	0.42
11	E	3161	3039	0.42
12	E	3066	2948	4.96
12	E	3066	2948	4.96
13	E	1388	1335	4.49
13	E	1388	1335	4.49
14	E	1229	1181	12.25
14	E	1229	1181	12.25
15	E	1178	1133	15.70
15	E	1178	1133	15.70
16	E	783	753	2.58
16	E	783	753	2.58
17	E	752	723	30.03
17	E	752	723	30.03
18	E	677	651	2.61
18	E	677	651	2.60
19	E	281	270	1.67
19	E	281	270	1.67
20	E	179	172	0.00
20	E	179	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.587	0.404
C2	1.374	-0.793	0.404
C3	-1.374	-0.793	0.404
S4	1.542	0.890	-0.253
S5	0.000	-1.781	-0.253
S6	-1.542	0.890	-0.253
H7	0.000	1.518	1.504
H8	1.315	-0.759	1.504
H9	-1.315	-0.759	1.504
H10	0.000	2.651	0.127
H11	2.295	-1.325	0.127
H12	-2.295	-1.325	0.127

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7484	2.7484	1.8152	3.4310	1.8152	1.1029	2.9059	2.9059	1.0991	3.7183	3.7183
C2	2.7484		2.7484	1.8152	1.8152	3.4310	2.9059	1.1029	2.9059	3.7183	1.0991	3.7183
C3	2.7484	2.7484		3.4310	1.8152	1.8152	2.9059	2.9059	1.1029	3.7183	3.7183	1.0991
S4	1.8152	1.8152	3.4310		3.0842	3.0842	2.4212	2.4213	3.7381	2.3709	2.3709	4.4475
S5	3.4310	1.8152	1.8152	3.0842		3.0842	3.7381	2.4212	2.4212	4.4475	2.3709	2.3709
S6	1.8152	3.4310	1.8152	3.0842	3.0842		2.4212	3.7381	2.4213	2.3709	4.4475	2.3709
H7	1.1029	2.9059	2.9059	2.4212	3.7381	2.4212		2.6298	2.6298	1.7829	3.9053	3.9053
H8	2.9059	1.1029	2.9059	2.4213	2.4212	3.7381	2.6298		2.6298	3.9053	1.7829	3.9053
H9	2.9059	2.9059	1.1029	3.7381	2.4212	2.4213	2.6298	2.6298		3.9053	3.9053	1.7829
H10	1.0991	3.7183	3.7183	2.3709	4.4475	2.3709	1.7829	3.9053	3.9053		4.5909	4.5909
H11	3.7183	1.0991	3.7183	2.3709	2.3709	4.4475	3.9053	1.7829	3.9053	4.5909		4.5909
H12	3.7183	3.7183	1.0991	4.4475	2.3709	2.3709	3.9053	3.9053	1.7829	4.5909	4.5909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.414	C1	S6	C3	98.414
C2	S5	C3	98.414	S4	C1	S6	116.327
S4	C1	H7	109.721	S4	C1	H10	106.281
S4	C2	S5	116.327	S4	C2	H8	109.721
S4	C2	H11	106.281	S5	C2	H8	109.721
S5	C2	H11	106.281	S5	C3	S6	116.327
S5	C3	H9	109.721	S5	C3	H12	106.281
S6	C1	H7	109.721	S6	C1	H10	106.281
S6	C3	H9	109.721	S6	C3	H12	106.281
H7	C1	H10	108.126	H8	C2	H11	108.126
H9	C3	H12	108.126

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

using model chemistry: PBE1PBE/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	-0.242
2	C	-0.242
3	C	-0.242
4	S	0.025
5	S	0.025
6	S	0.025
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	274.458
(<r²>)^1/2	16.567

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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