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	hartrees
Energy at 0K	-1312.487750
Energy at 298.15K	-1312.495476
HF Energy	-1312.487750
Nuclear repulsion energy	447.634923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3017	1.84
2	A₁	3064	2935	42.78
3	A₁	1469	1407	11.75
4	A₁	933	894	16.23
5	A₁	648	620	4.64
6	A₁	399	382	0.00
7	A₁	286	274	2.31
8	A₂	1221	1170	0.00
9	A₂	1133	1085	0.00
10	A₂	719	689	0.00
11	E	3151	3019	0.08
11	E	3151	3019	0.08
12	E	3068	2940	4.83
12	E	3068	2940	4.83
13	E	1454	1393	4.52
13	E	1454	1393	4.52
14	E	1278	1225	22.57
14	E	1278	1225	22.57
15	E	1219	1167	20.31
15	E	1219	1167	20.31
16	E	808	774	0.00
16	E	808	774	0.00
17	E	719	689	34.44
17	E	719	689	34.44
18	E	654	627	3.15
18	E	654	627	3.15
19	E	282	270	1.67
19	E	282	270	1.67
20	E	178	171	0.00
20	E	178	171	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.604	0.403
C2	1.389	-0.802	0.403
C3	-1.389	-0.802	0.403
S4	1.558	0.900	-0.252
S5	0.000	-1.800	-0.252
S6	-1.558	0.900	-0.252
H7	0.000	1.543	1.497
H8	1.337	-0.772	1.497
H9	-1.337	-0.772	1.497
H10	0.000	2.660	0.122
H11	2.304	-1.330	0.122
H12	-2.304	-1.330	0.122

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7789	2.7789	1.8316	3.4664	1.8316	1.0954	2.9374	2.9374	1.0923	3.7412	3.7412
C2	2.7789		2.7789	1.8316	1.8316	3.4664	2.9374	1.0954	2.9374	3.7412	1.0923	3.7412
C3	2.7789	2.7789		3.4664	1.8316	1.8316	2.9374	2.9374	1.0954	3.7412	3.7412	1.0923
S4	1.8316	1.8316	3.4664		3.1168	3.1168	2.4294	2.4294	3.7727	2.3807	2.3807	4.4752
S5	3.4664	1.8316	1.8316	3.1168		3.1168	3.7727	2.4294	2.4294	4.4752	2.3807	2.3807
S6	1.8316	3.4664	1.8316	3.1168	3.1168		2.4294	3.7727	2.4294	2.3807	4.4752	2.3807
H7	1.0954	2.9374	2.9374	2.4294	3.7727	2.4294		2.6731	2.6731	1.7709	3.9308	3.9308
H8	2.9374	1.0954	2.9374	2.4294	2.4294	3.7727	2.6731		2.6731	3.9308	1.7709	3.9308
H9	2.9374	2.9374	1.0954	3.7727	2.4294	2.4294	2.6731	2.6731		3.9308	3.9308	1.7709
H10	1.0923	3.7412	3.7412	2.3807	4.4752	2.3807	1.7709	3.9308	3.9308		4.6073	4.6073
H11	3.7412	1.0923	3.7412	2.3807	2.3807	4.4752	3.9308	1.7709	3.9308	4.6073		4.6073
H12	3.7412	3.7412	1.0923	4.4752	2.3807	2.3807	3.9308	3.9308	1.7709	4.6073	4.6073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.685	C1	S6	C3	98.685
C2	S5	C3	98.685	S4	C1	S6	116.611
S4	C1	H7	109.619	S4	C1	H10	106.253
S4	C2	S5	116.611	S4	C2	H8	109.619
S4	C2	H11	106.253	S5	C2	H8	109.619
S5	C2	H11	106.253	S5	C3	S6	116.611
S5	C3	H9	109.619	S5	C3	H12	106.253
S6	C1	H7	109.619	S6	C1	H10	106.253
S6	C3	H9	109.619	S6	C3	H12	106.253
H7	C1	H10	108.088	H8	C2	H11	108.088
H9	C3	H12	108.088

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.562
2	C	-0.562
3	C	-0.562
4	S	0.150
5	S	0.150
6	S	0.150
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.215
11	H	0.215
12	H	0.215

	x	y	z
x	13.069	0.000	0.000
y	0.000	13.069	-0.000
z	0.000	-0.000	8.363

<r²>	279.230
(<r²>)^1/2	16.710

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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