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	hartrees
Energy at 0K	-1312.591458
Energy at 298.15K	-1312.599214
HF Energy	-1312.591458
Nuclear repulsion energy	448.496676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3026	2.60
2	A₁	3049	2946	54.84
3	A₁	1458	1409	14.20
4	A₁	930	899	24.02
5	A₁	645	623	2.26
6	A₁	398	385	0.30
7	A₁	291	281	1.50
8	A₂	1221	1180	0.00
9	A₂	1136	1098	0.00
10	A₂	710	686	0.00
11	E	3133	3027	0.20
11	E	3133	3027	0.20
12	E	3053	2950	5.46
12	E	3053	2950	5.46
13	E	1441	1393	6.14
13	E	1441	1393	6.14
14	E	1278	1235	18.53
14	E	1278	1235	18.53
15	E	1223	1181	18.44
15	E	1223	1181	18.43
16	E	803	776	0.05
16	E	803	776	0.05
17	E	711	687	38.86
17	E	711	687	38.86
18	E	650	628	4.55
18	E	650	628	4.55
19	E	282	272	1.49
19	E	282	272	1.49
20	E	182	176	0.00
20	E	182	176	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.599	0.404
C2	1.385	-0.800	0.404
C3	-1.385	-0.800	0.404
S4	1.556	0.898	-0.253
S5	0.000	-1.796	-0.253
S6	-1.556	0.898	-0.253
H7	0.000	1.538	1.495
H8	1.332	-0.769	1.495
H9	-1.332	-0.769	1.495
H10	0.000	2.653	0.127
H11	2.297	-1.326	0.127
H12	-2.297	-1.326	0.127

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7703	2.7703	1.8285	3.4588	1.8285	1.0923	2.9282	2.9282	1.0892	3.7303	3.7303
C2	2.7703		2.7703	1.8285	1.8285	3.4588	2.9282	1.0923	2.9282	3.7303	1.0892	3.7303
C3	2.7703	2.7703		3.4588	1.8285	1.8285	2.9282	2.9282	1.0923	3.7303	3.7303	1.0892
S4	1.8285	1.8285	3.4588		3.1114	3.1114	2.4256	2.4256	3.7648	2.3755	2.3755	4.4654
S5	3.4588	1.8285	1.8285	3.1114		3.1114	3.7648	2.4256	2.4256	4.4654	2.3755	2.3755
S6	1.8285	3.4588	1.8285	3.1114	3.1114		2.4256	3.7648	2.4256	2.3755	4.4654	2.3755
H7	1.0923	2.9282	2.9282	2.4256	3.7648	2.4256		2.6644	2.6644	1.7643	3.9185	3.9185
H8	2.9282	1.0923	2.9282	2.4256	2.4256	3.7648	2.6644		2.6644	3.9185	1.7643	3.9185
H9	2.9282	2.9282	1.0923	3.7648	2.4256	2.4256	2.6644	2.6644		3.9185	3.9185	1.7643
H10	1.0892	3.7303	3.7303	2.3755	4.4654	2.3755	1.7643	3.9185	3.9185		4.5948	4.5948
H11	3.7303	1.0892	3.7303	2.3755	2.3755	4.4654	3.9185	1.7643	3.9185	4.5948		4.5948
H12	3.7303	3.7303	1.0892	4.4654	2.3755	2.3755	3.9185	3.9185	1.7643	4.5948	4.5948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.494	C1	S6	C3	98.494
C2	S5	C3	98.494	S4	C1	S6	116.598
S4	C1	H7	109.706	S4	C1	H10	106.230
S4	C2	S5	116.598	S4	C2	H8	109.706
S4	C2	H11	106.230	S5	C2	H8	109.706
S5	C2	H11	106.230	S5	C3	S6	116.598
S5	C3	H9	109.706	S5	C3	H12	106.230
S6	C1	H7	109.706	S6	C1	H10	106.230
S6	C3	H9	109.706	S6	C3	H12	106.230
H7	C1	H10	107.950	H8	C2	H11	107.950
H9	C3	H12	107.950

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.733
2	C	-0.733
3	C	-0.733
4	S	0.197
5	S	0.197
6	S	0.197
7	H	0.259
8	H	0.259
9	H	0.259
10	H	0.277
11	H	0.277
12	H	0.277

<r²>	279.114
(<r²>)^1/2	16.707

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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