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	hartrees
Energy at 0K	-1312.573452
Energy at 298.15K	-1312.581311
HF Energy	-1312.573452
Nuclear repulsion energy	452.422230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3015	1.78
2	A₁	3071	2931	50.88
3	A₁	1456	1389	18.07
4	A₁	936	893	25.45
5	A₁	669	638	2.68
6	A₁	403	385	0.16
7	A₁	292	279	1.84
8	A₂	1227	1171	0.00
9	A₂	1144	1092	0.00
10	A₂	755	720	0.00
11	E	3161	3017	0.01
11	E	3161	3017	0.01
12	E	3076	2936	4.91
12	E	3076	2936	4.92
13	E	1438	1372	7.74
13	E	1438	1372	7.74
14	E	1287	1228	14.66
14	E	1287	1228	14.65
15	E	1233	1177	18.96
15	E	1233	1177	18.96
16	E	803	767	0.71
16	E	803	767	0.71
17	E	750	715	36.54
17	E	750	715	36.54
18	E	677	646	3.02
18	E	677	646	3.01
19	E	282	270	1.57
19	E	282	270	1.57
20	E	182	174	0.01
20	E	182	174	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.583	0.402
C2	1.371	-0.791	0.402
C3	-1.371	-0.791	0.402
S4	1.541	0.890	-0.252
S5	0.000	-1.779	-0.252
S6	-1.541	0.890	-0.252
H7	0.000	1.519	1.493
H8	1.315	-0.759	1.493
H9	-1.315	-0.759	1.493
H10	0.000	2.638	0.132
H11	2.284	-1.319	0.132
H12	-2.284	-1.319	0.132

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7413	2.7413	1.8119	3.4250	1.8119	1.0923	2.8988	2.8988	1.0889	3.7026	3.7026
C2	2.7413		2.7413	1.8119	1.8119	3.4250	2.8988	1.0923	2.8988	3.7026	1.0889	3.7026
C3	2.7413	2.7413		3.4250	1.8119	1.8119	2.8988	2.8988	1.0923	3.7026	3.7026	1.0889
S4	1.8119	1.8119	3.4250		3.0816	3.0816	2.4114	2.4114	3.7310	2.3617	2.3617	4.4335
S5	3.4250	1.8119	1.8119	3.0816		3.0816	3.7310	2.4114	2.4114	4.4335	2.3617	2.3617
S6	1.8119	3.4250	1.8119	3.0816	3.0816		2.4114	3.7310	2.4114	2.3617	4.4335	2.3617
H7	1.0923	2.8988	2.8988	2.4114	3.7310	2.4114		2.6302	2.6302	1.7614	3.8883	3.8883
H8	2.8988	1.0923	2.8988	2.4114	2.4114	3.7310	2.6302		2.6302	3.8883	1.7614	3.8883
H9	2.8988	2.8988	1.0923	3.7310	2.4114	2.4114	2.6302	2.6302		3.8883	3.8883	1.7614
H10	1.0889	3.7026	3.7026	2.3617	4.4335	2.3617	1.7614	3.8883	3.8883		4.5685	4.5685
H11	3.7026	1.0889	3.7026	2.3617	2.3617	4.4335	3.8883	1.7614	3.8883	4.5685		4.5685
H12	3.7026	3.7026	1.0889	4.4335	2.3617	2.3617	3.8883	3.8883	1.7614	4.5685	4.5685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.307	C1	S6	C3	98.307
C2	S5	C3	98.307	S4	C1	S6	116.506
S4	C1	H7	109.768	S4	C1	H10	106.323
S4	C2	S5	116.506	S4	C2	H8	109.768
S4	C2	H11	106.323	S5	C2	H8	109.768
S5	C2	H11	106.323	S5	C3	S6	116.506
S5	C3	H9	109.768	S5	C3	H12	106.323
S6	C1	H7	109.768	S6	C1	H10	106.323
S6	C3	H9	109.768	S6	C3	H12	106.323
H7	C1	H10	107.713	H8	C2	H11	107.713
H9	C3	H12	107.713

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

using model chemistry: mPW1PW91/6-311G*

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	-0.781
2	C	-0.781
3	C	-0.781
4	S	0.206
5	S	0.206
6	S	0.206
7	H	0.279
8	H	0.279
9	H	0.279
10	H	0.297
11	H	0.297
12	H	0.297

<r²>	274.314
(<r²>)^1/2	16.562

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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