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	hartrees
Energy at 0K	-1312.383023
Energy at 298.15K	-1312.390449
HF Energy	-1312.383023
Nuclear repulsion energy	444.806078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3040	2.03
2	A₁	2969	2953	35.45
3	A₁	1392	1384	6.72
4	A₁	886	881	8.86
5	A₁	614	611	3.22
6	A₁	377	375	0.00
7	A₁	273	272	1.93
8	A₂	1139	1133	0.00
9	A₂	1065	1059	0.00
10	A₂	650	647	0.00
11	E	3059	3042	0.06
11	E	3059	3042	0.06
12	E	2975	2958	5.22
12	E	2975	2958	5.22
13	E	1378	1371	1.05
13	E	1378	1371	1.05
14	E	1200	1193	22.10
14	E	1200	1193	22.10
15	E	1145	1139	16.10
15	E	1145	1139	16.10
16	E	766	761	0.03
16	E	766	761	0.03
17	E	667	663	37.99
17	E	667	663	37.99
18	E	617	614	6.37
18	E	617	614	6.36
19	E	266	264	2.41
19	E	266	264	2.41
20	E	169	168	0.01
20	E	169	168	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.614	0.407
C2	1.398	-0.807	0.407
C3	-1.398	-0.807	0.407
S4	1.569	0.906	-0.255
S5	0.000	-1.811	-0.255
S6	-1.569	0.906	-0.255
H7	0.000	1.542	1.506
H8	1.336	-0.771	1.506
H9	-1.336	-0.771	1.506
H10	0.000	2.675	0.124
H11	2.316	-1.337	0.124
H12	-2.316	-1.337	0.124

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7959	2.7959	1.8442	3.4889	1.8442	1.1008	2.9463	2.9463	1.0975	3.7625	3.7625
C2	2.7959		2.7959	1.8442	1.8442	3.4889	2.9463	1.1008	2.9463	3.7625	1.0975	3.7625
C3	2.7959	2.7959		3.4889	1.8442	1.8442	2.9463	2.9463	1.1008	3.7625	3.7625	1.0975
S4	1.8442	1.8442	3.4889		3.1372	3.1372	2.4424	2.4424	3.7876	2.3945	2.3945	4.5018
S5	3.4889	1.8442	1.8442	3.1372		3.1372	3.7876	2.4424	2.4424	4.5018	2.3945	2.3945
S6	1.8442	3.4889	1.8442	3.1372	3.1372		2.4424	3.7876	2.4424	2.3945	4.5018	2.3945
H7	1.1008	2.9463	2.9463	2.4424	3.7876	2.4424		2.6715	2.6715	1.7861	3.9454	3.9454
H8	2.9463	1.1008	2.9463	2.4424	2.4424	3.7876	2.6715		2.6715	3.9454	1.7861	3.9454
H9	2.9463	2.9463	1.1008	3.7876	2.4424	2.4424	2.6715	2.6715		3.9454	3.9454	1.7861
H10	1.0975	3.7625	3.7625	2.3945	4.5018	2.3945	1.7861	3.9454	3.9454		4.6326	4.6326
H11	3.7625	1.0975	3.7625	2.3945	2.3945	4.5018	3.9454	1.7861	3.9454	4.6326		4.6326
H12	3.7625	3.7625	1.0975	4.5018	2.3945	2.3945	3.9454	3.9454	1.7861	4.6326	4.6326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.583	C1	S6	C3	98.583
C2	S5	C3	98.583	S4	C1	S6	116.547
S4	C1	H7	109.462	S4	C1	H10	106.181
S4	C2	S5	116.547	S4	C2	H8	109.462
S4	C2	H11	106.181	S5	C2	H8	109.462
S5	C2	H11	106.181	S5	C3	S6	116.547
S5	C3	H9	109.462	S5	C3	H12	106.181
S6	C1	H7	109.462	S6	C1	H10	106.181
S6	C3	H9	109.462	S6	C3	H12	106.181
H7	C1	H10	108.685	H8	C2	H11	108.685
H9	C3	H12	108.685

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.162
2	C	-0.162
3	C	-0.162
4	S	-0.116
5	S	-0.116
6	S	-0.116
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.146
11	H	0.146
12	H	0.146

<r²>	282.117
(<r²>)^1/2	16.796

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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