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	hartrees
Energy at 0K	-1309.766526
Energy at 298.15K	-1309.774721
HF Energy	-1309.766526
Nuclear repulsion energy	453.449930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2961	0.19
2	A	3273	2961	0.19
3	A	3272	2960	2.55
4	A	3205	2899	6.10
5	A	3205	2899	6.10
6	A	3202	2896	30.89
7	A	1571	1421	7.14
8	A	1556	1408	2.33
9	A	1556	1408	2.33
10	A	1374	1243	15.88
11	A	1374	1243	15.88
12	A	1315	1189	0.00
13	A	1300	1176	15.28
14	A	1300	1176	15.28
15	A	1209	1094	0.00
16	A	1005	909	12.06
17	A	872	789	0.89
18	A	872	789	0.89
19	A	851	769	0.00
20	A	815	737	21.59
21	A	815	737	21.59
22	A	714	646	0.15
23	A	714	646	0.15
24	A	700	633	4.18
25	A	434	392	0.00
26	A	305	275	2.60
27	A	304	275	0.99
28	A	304	275	0.99
29	A	186	168	0.00
30	A	186	168	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.600	0.392
C2	-1.385	0.800	0.392
C3	1.385	0.800	0.392
S4	-1.533	-0.885	-0.244
S5	-0.000	1.771	-0.244
S6	1.533	-0.885	-0.244
H7	0.000	-1.567	1.471
H8	-1.357	0.783	1.471
H9	1.357	0.783	1.471
H10	0.000	-2.635	0.087
H11	-2.282	1.317	0.087
H12	2.282	1.317	0.087

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7708	2.7708	1.8071	3.4297	1.8071	1.0804	2.9473	2.9473	1.0788	3.7159	3.7159
C2	2.7708		2.7708	1.8071	1.8071	3.4297	2.9473	1.0804	2.9473	3.7159	1.0788	3.7159
C3	2.7708	2.7708		3.4297	1.8071	1.8071	2.9473	2.9473	1.0804	3.7159	3.7159	1.0788
S4	1.8071	1.8071	3.4297		3.0666	3.0666	2.3998	2.3998	3.7525	2.3496	2.3496	4.4175
S5	3.4297	1.8071	1.8071	3.0666		3.0666	3.7525	2.3998	2.3998	4.4175	2.3496	2.3496
S6	1.8071	3.4297	1.8071	3.0666	3.0666		2.3998	3.7525	2.3998	2.3496	4.4175	2.3496
H7	1.0804	2.9473	2.9473	2.3998	3.7525	2.3998		2.7137	2.7137	1.7486	3.9295	3.9295
H8	2.9473	1.0804	2.9473	2.3998	2.3998	3.7525	2.7137		2.7137	3.9295	1.7486	3.9295
H9	2.9473	2.9473	1.0804	3.7525	2.3998	2.3998	2.7137	2.7137		3.9295	3.9295	1.7486
H10	1.0788	3.7159	3.7159	2.3496	4.4175	2.3496	1.7486	3.9295	3.9295		4.5632	4.5632
H11	3.7159	1.0788	3.7159	2.3496	2.3496	4.4175	3.9295	1.7486	3.9295	4.5632		4.5632
H12	3.7159	3.7159	1.0788	4.4175	2.3496	2.3496	3.9295	3.9295	1.7486	4.5632	4.5632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	100.104	C1	S6	C3	100.104
C2	S5	C3	100.104	S4	C1	S6	116.093
S4	C1	H7	109.852	S4	C1	H10	106.251
S4	C2	S5	116.093	S4	C2	H8	109.852
S4	C2	H11	106.251	S5	C2	H8	109.852
S5	C2	H11	106.251	S5	C3	S6	116.093
S5	C3	H9	109.852	S5	C3	H12	106.251
S6	C1	H7	109.852	S6	C1	H10	106.251
S6	C3	H9	109.852	S6	C3	H12	106.251
H7	C1	H10	108.161	H8	C2	H11	108.161
H9	C3	H12	108.161

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

using model chemistry: HF/daug-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	-0.407
2	C	-0.407
3	C	-0.407
4	S	-0.603
5	S	-0.603
6	S	-0.603
7	H	0.309
8	H	0.309
9	H	0.309
10	H	0.701
11	H	0.701
12	H	0.701

<r²>	273.887
(<r²>)^1/2	16.550

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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