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	hartrees
Energy at 0K	-50.907657
Energy at 298.15K	-50.915357
HF Energy	-50.907657
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3206	7.92
2	A₁	3098	3098	91.09
3	A₁	1459	1459	19.97
4	A₁	944	944	25.79
5	A₁	633	633	6.67
6	A₁	395	395	0.02
7	A₁	283	283	2.69
8	A₂	1238	1238	0.00
9	A₂	1137	1137	0.00
10	A₂	733	733	0.01
11	E	3207	3207	1.98
11	E	3207	3207	1.94
12	E	3105	3105	18.12
12	E	3105	3105	18.19
13	E	1443	1443	4.25
13	E	1443	1443	4.21
14	E	1295	1295	14.98
14	E	1295	1295	15.01
15	E	1215	1215	15.14
15	E	1215	1215	15.09
16	E	820	820	0.89
16	E	820	820	0.87
17	E	732	732	47.07
17	E	732	732	47.20
18	E	642	642	0.06
18	E	642	642	0.07
19	E	273	273	1.25
19	E	273	273	1.26
20	E	171	171	0.02
20	E	171	171	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.638	0.428
C2	1.418	-0.819	0.428
C3	-1.418	-0.819	0.428
S4	1.596	0.922	-0.266
S5	0.000	-1.843	-0.266
S6	-1.596	0.922	-0.266
H7	0.000	1.525	1.523
H8	1.321	-0.762	1.523
H9	-1.321	-0.762	1.523
H10	0.000	2.703	0.170
H11	2.340	-1.351	0.170
H12	-2.340	-1.351	0.170

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8364	2.8364	1.8823	3.5493	1.8823	1.1002	2.9500	2.9500	1.0957	3.8049	3.8049
C2	2.8364		2.8364	1.8823	1.8823	3.5493	2.9500	1.1002	2.9500	3.8049	1.0957	3.8049
C3	2.8364	2.8364		3.5493	1.8823	1.8823	2.9500	2.9500	1.1002	3.8049	3.8049	1.0957
S4	1.8823	1.8823	3.5493		3.1924	3.1924	2.4723	2.4723	3.8137	2.4311	2.4311	4.5666
S5	3.5493	1.8823	1.8823	3.1924		3.1924	3.8137	2.4723	2.4723	4.5666	2.4311	2.4311
S6	1.8823	3.5493	1.8823	3.1924	3.1924		2.4723	3.8137	2.4723	2.4311	4.5666	2.4311
H7	1.1002	2.9500	2.9500	2.4723	3.8137	2.4723		2.6413	2.6413	1.7931	3.9470	3.9470
H8	2.9500	1.1002	2.9500	2.4723	2.4723	3.8137	2.6413		2.6413	3.9470	1.7931	3.9470
H9	2.9500	2.9500	1.1002	3.8137	2.4723	2.4723	2.6413	2.6413		3.9470	3.9470	1.7931
H10	1.0957	3.8049	3.8049	2.4311	4.5666	2.4311	1.7931	3.9470	3.9470		4.6809	4.6809
H11	3.8049	1.0957	3.8049	2.4311	2.4311	4.5666	3.9470	1.7931	3.9470	4.6809		4.6809
H12	3.8049	3.8049	1.0957	4.5666	2.4311	2.4311	3.9470	3.9470	1.7931	4.6809	4.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.779	C1	S6	C3	97.779
C2	S5	C3	97.779	S4	C1	S6	115.995
S4	C1	H7	109.154	S4	C1	H10	106.432
S4	C2	S5	115.995	S4	C2	H8	109.154
S4	C2	H11	106.432	S5	C2	H8	109.154
S5	C2	H11	106.432	S5	C3	S6	115.995
S5	C3	H9	109.154	S5	C3	H12	106.432
S6	C1	H7	109.154	S6	C1	H10	106.432
S6	C3	H9	109.154	S6	C3	H12	106.432
H7	C1	H10	109.485	H8	C2	H11	109.485
H9	C3	H12	109.485

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

using model chemistry: wB97X-D/CEP-31G

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	-0.678
2	C	-0.678
3	C	-0.678
4	S	0.219
5	S	0.219
6	S	0.219
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.252
11	H	0.252
12	H	0.252

	x	y	z
x	13.180	0.000	0.000
y	0.000	13.165	-0.001
z	0.000	-0.001	7.342

<r²>	168.428
(<r²>)^1/2	12.978

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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