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	hartrees
Energy at 0K	-1312.008980
Energy at 298.15K	-1312.016781
HF Energy	-1312.008980
Nuclear repulsion energy	451.181266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3037	0.94
2	A₁	3056	2940	40.39
3	A₁	1404	1350	14.56
4	A₁	910	876	12.13
5	A₁	666	641	4.65
6	A₁	400	385	0.01
7	A₁	291	280	2.35
8	A₂	1165	1120	0.00
9	A₂	1093	1052	0.00
10	A₂	755	727	0.00
11	E	3159	3039	0.28
11	E	3159	3039	0.28
12	E	3063	2946	5.31
12	E	3063	2946	5.31
13	E	1388	1336	4.26
13	E	1388	1336	4.25
14	E	1228	1181	12.70
14	E	1228	1181	12.70
15	E	1177	1133	15.70
15	E	1177	1133	15.70
16	E	783	753	1.85
16	E	783	753	1.85
17	E	749	721	31.35
17	E	749	721	31.35
18	E	675	649	2.70
18	E	675	649	2.70
19	E	281	270	1.69
19	E	281	270	1.69
20	E	179	172	0.00
20	E	179	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.588	0.404
C2	1.375	-0.794	0.404
C3	-1.375	-0.794	0.404
S4	1.543	0.891	-0.254
S5	0.000	-1.782	-0.254
S6	-1.543	0.891	-0.254
H7	0.000	1.518	1.505
H8	1.314	-0.759	1.505
H9	-1.314	-0.759	1.505
H10	0.000	2.651	0.128
H11	2.296	-1.326	0.128
H12	-2.296	-1.326	0.128

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7498	2.7498	1.8164	3.4332	1.8164	1.1029	2.9061	2.9061	1.0990	3.7197	3.7197
C2	2.7498		2.7498	1.8164	1.8164	3.4332	2.9061	1.1029	2.9061	3.7197	1.0990	3.7197
C3	2.7498	2.7498		3.4332	1.8164	1.8164	2.9061	2.9061	1.1029	3.7197	3.7197	1.0990
S4	1.8164	1.8164	3.4332		3.0866	3.0866	2.4219	2.4219	3.7390	2.3720	2.3720	4.4499
S5	3.4332	1.8164	1.8164	3.0866		3.0866	3.7390	2.4219	2.4219	4.4499	2.3720	2.3720
S6	1.8164	3.4332	1.8164	3.0866	3.0866		2.4219	3.7390	2.4219	2.3720	4.4499	2.3720
H7	1.1029	2.9061	2.9061	2.4219	3.7390	2.4219		2.6289	2.6289	1.7832	3.9055	3.9055
H8	2.9061	1.1029	2.9061	2.4219	2.4219	3.7390	2.6289		2.6289	3.9055	1.7832	3.9055
H9	2.9061	2.9061	1.1029	3.7390	2.4219	2.4219	2.6289	2.6289		3.9055	3.9055	1.7832
H10	1.0990	3.7197	3.7197	2.3720	4.4499	2.3720	1.7832	3.9055	3.9055		4.5925	4.5925
H11	3.7197	1.0990	3.7197	2.3720	2.3720	4.4499	3.9055	1.7832	3.9055	4.5925		4.5925
H12	3.7197	3.7197	1.0990	4.4499	2.3720	2.3720	3.9055	3.9055	1.7832	4.5925	4.5925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.395	C1	S6	C3	98.395
C2	S5	C3	98.395	S4	C1	S6	116.351
S4	C1	H7	109.688	S4	C1	H10	106.289
S4	C2	S5	116.351	S4	C2	H8	109.688
S4	C2	H11	106.289	S5	C2	H8	109.689
S5	C2	H11	106.289	S5	C3	S6	116.351
S5	C3	H9	109.689	S5	C3	H12	106.289
S6	C1	H7	109.688	S6	C1	H10	106.289
S6	C3	H9	109.688	S6	C3	H12	106.289
H7	C1	H10	108.157	H8	C2	H11	108.157
H9	C3	H12	108.157

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

using model chemistry: HSEh1PBE/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	-0.237
2	C	-0.237
3	C	-0.237
4	S	0.024
5	S	0.024
6	S	0.024
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.113
11	H	0.113
12	H	0.113

<r²>	274.761
(<r²>)^1/2	16.576

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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