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	hartrees
Energy at 0K	-51.030247
Energy at 298.15K	-51.038117
HF Energy	-51.030247
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3145	4.74
2	A₁	3057	3057	64.17
3	A₁	1463	1463	17.74
4	A₁	930	930	16.00
5	A₁	667	667	4.00
6	A₁	401	401	0.00
7	A₁	300	300	1.79
8	A₂	1221	1221	0.00
9	A₂	1131	1131	0.00
10	A₂	776	776	0.00
11	E	3147	3147	2.77
11	E	3147	3147	2.97
12	E	3063	3063	9.88
12	E	3063	3063	9.97
13	E	1446	1446	4.96
13	E	1446	1446	4.92
14	E	1281	1281	17.18
14	E	1281	1281	17.16
15	E	1215	1215	21.01
15	E	1215	1215	20.89
16	E	806	806	1.49
16	E	806	806	1.50
17	E	760	760	26.49
17	E	760	760	26.34
18	E	680	680	0.88
18	E	680	680	0.88
19	E	280	280	1.63
19	E	280	280	1.58
20	E	183	183	0.00
20	E	183	183	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.597	0.411
C2	1.383	-0.798	0.411
C3	-1.383	-0.798	0.411
S4	1.556	0.898	-0.257
S5	0.000	-1.796	-0.257
S6	-1.556	0.898	-0.257
H7	0.000	1.511	1.503
H8	1.309	-0.756	1.503
H9	-1.309	-0.756	1.503
H10	0.000	2.659	0.152
H11	2.302	-1.329	0.152
H12	-2.302	-1.329	0.152

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7658	2.7658	1.8314	3.4582	1.8314	1.0962	2.9054	2.9054	1.0927	3.7323	3.7323
C2	2.7658		2.7658	1.8314	1.8314	3.4582	2.9055	1.0962	2.9054	3.7323	1.0926	3.7323
C3	2.7658	2.7658		3.4582	1.8314	1.8314	2.9055	2.9054	1.0962	3.7323	3.7323	1.0926
S4	1.8314	1.8314	3.4582		3.1112	3.1112	2.4282	2.4282	3.7470	2.3847	2.3847	4.4736
S5	3.4582	1.8314	1.8314	3.1112		3.1112	3.7470	2.4282	2.4282	4.4736	2.3847	2.3847
S6	1.8314	3.4582	1.8314	3.1112	3.1112		2.4282	3.7470	2.4282	2.3847	4.4736	2.3847
H7	1.0962	2.9055	2.9055	2.4282	3.7470	2.4282		2.6177	2.6177	1.7723	3.8981	3.8981
H8	2.9054	1.0962	2.9054	2.4282	2.4282	3.7470	2.6177		2.6177	3.8981	1.7723	3.8981
H9	2.9054	2.9054	1.0962	3.7470	2.4282	2.4282	2.6177	2.6177		3.8981	3.8981	1.7723
H10	1.0927	3.7323	3.7323	2.3847	4.4736	2.3847	1.7723	3.8981	3.8981		4.6048	4.6048
H11	3.7323	1.0926	3.7323	2.3847	2.3847	4.4736	3.8981	1.7723	3.8981	4.6048		4.6048
H12	3.7323	3.7323	1.0926	4.4736	2.3847	2.3847	3.8981	3.8981	1.7723	4.6048	4.6048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.066	C1	S6	C3	98.066
C2	S5	C3	98.066	S4	C1	S6	116.287
S4	C1	H7	109.502	S4	C1	H10	106.533
S4	C2	S5	116.287	S4	C2	H8	109.502
S4	C2	H11	106.533	S5	C2	H8	109.502
S5	C2	H11	106.533	S5	C3	S6	116.287
S5	C3	H9	109.502	S5	C3	H12	106.533
S6	C1	H7	109.502	S6	C1	H10	106.533
S6	C3	H9	109.502	S6	C3	H12	106.533
H7	C1	H10	108.137	H8	C2	H11	108.137
H9	C3	H12	108.137

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

using model chemistry: wB97X-D/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.539
2	C	-0.539
3	C	-0.539
4	S	0.079
5	S	0.079
6	S	0.079
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.250
11	H	0.250
12	H	0.250

	x	y	z
x	13.999	0.000	0.000
y	0.000	13.988	-0.003
z	0.000	-0.003	9.462

<r²>	161.690
(<r²>)^1/2	12.716

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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