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	hartrees
Energy at 0K	-1310.493401
Energy at 298.15K	-1310.501442
HF Energy	-1309.626616
Nuclear repulsion energy	451.949413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3025	2.02
2	A₁	3125	2944	34.74
3	A₁	1475	1390	9.53
4	A₁	958	903	14.66
5	A₁	685	645	2.81
6	A₁	416	392	0.02
7	A₁	306	288	1.38
8	A₂	1276	1202	0.00
9	A₂	1160	1093	0.00
10	A₂	815	768	0.00
11	E	3211	3026	0.49
11	E	3211	3026	0.49
12	E	3130	2949	4.39
12	E	3130	2949	4.39
13	E	1459	1375	4.06
13	E	1459	1375	4.06
14	E	1330	1254	18.93
14	E	1330	1254	18.93
15	E	1245	1173	17.55
15	E	1245	1173	17.55
16	E	833	785	1.04
16	E	833	785	1.04
17	E	786	741	18.03
17	E	786	741	18.02
18	E	695	655	0.45
18	E	695	655	0.45
19	E	291	274	0.87
19	E	291	274	0.87
20	E	189	178	0.00
20	E	189	178	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.583	0.405
C2	1.371	-0.791	0.405
C3	-1.371	-0.791	0.405
S4	1.543	0.891	-0.254
S5	0.000	-1.781	-0.254
S6	-1.543	0.891	-0.254
H7	0.000	1.512	1.494
H8	1.310	-0.756	1.494
H9	-1.310	-0.756	1.494
H10	0.000	2.639	0.143
H11	2.286	-1.320	0.143
H12	-2.286	-1.320	0.143

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7417	2.7417	1.8146	3.4280	1.8146	1.0915	2.8936	2.8936	1.0885	3.7039	3.7039
C2	2.7417		2.7417	1.8146	1.8146	3.4280	2.8936	1.0915	2.8936	3.7039	1.0885	3.7039
C3	2.7417	2.7417		3.4280	1.8146	1.8146	2.8936	2.8936	1.0915	3.7039	3.7039	1.0885
S4	1.8146	1.8146	3.4280		3.0852	3.0852	2.4127	2.4127	3.7286	2.3655	2.3655	4.4385
S5	3.4280	1.8146	1.8146	3.0852		3.0852	3.7286	2.4127	2.4127	4.4385	2.3655	2.3655
S6	1.8146	3.4280	1.8146	3.0852	3.0852		2.4127	3.7286	2.4127	2.3655	4.4385	2.3655
H7	1.0915	2.8936	2.8936	2.4127	3.7286	2.4127		2.6194	2.6194	1.7594	3.8821	3.8821
H8	2.8936	1.0915	2.8936	2.4127	2.4127	3.7286	2.6194		2.6194	3.8821	1.7594	3.8821
H9	2.8936	2.8936	1.0915	3.7286	2.4127	2.4127	2.6194	2.6194		3.8821	3.8821	1.7594
H10	1.0885	3.7039	3.7039	2.3655	4.4385	2.3655	1.7594	3.8821	3.8821		4.5717	4.5717
H11	3.7039	1.0885	3.7039	2.3655	2.3655	4.4385	3.8821	1.7594	3.8821	4.5717		4.5717
H12	3.7039	3.7039	1.0885	4.4385	2.3655	2.3655	3.8821	3.8821	1.7594	4.5717	4.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.130	C1	S6	C3	98.130
C2	S5	C3	98.130	S4	C1	S6	116.447
S4	C1	H7	109.727	S4	C1	H10	106.441
S4	C2	S5	116.447	S4	C2	H8	109.727
S4	C2	H11	106.441	S5	C2	H8	109.727
S5	C2	H11	106.441	S5	C3	S6	116.447
S5	C3	H9	109.727	S5	C3	H12	106.441
S6	C1	H7	109.727	S6	C1	H10	106.441
S6	C3	H9	109.727	S6	C3	H12	106.441
H7	C1	H10	107.624	H8	C2	H11	107.624
H9	C3	H12	107.624

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

using model chemistry: CCD/6-31+G**

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

using model chemistry: CCD/6-31+G**

States and conformations

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