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	hartrees
Energy at 0K	-148.172468
Energy at 298.15K	-148.180277
HF Energy	-148.172468
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3227	3.88
2	A₁	3123	3123	64.73
3	A₁	1479	1479	25.31
4	A₁	959	959	23.69
5	A₁	639	639	8.18
6	A₁	409	409	0.02
7	A₁	291	291	2.78
8	A₂	1265	1265	0.00
9	A₂	1172	1172	0.00
10	A₂	740	740	0.00
11	E	3228	3228	0.04
11	E	3228	3228	0.04
12	E	3130	3130	9.29
12	E	3130	3130	9.22
13	E	1460	1460	6.32
13	E	1460	1460	6.28
14	E	1317	1317	5.19
14	E	1317	1317	5.19
15	E	1249	1249	15.96
15	E	1249	1249	16.00
16	E	839	839	0.46
16	E	839	839	0.46
17	E	739	739	42.76
17	E	739	739	42.66
18	E	650	650	0.45
18	E	650	650	0.44
19	E	282	282	1.28
19	E	282	282	1.28
20	E	178	178	0.01
20	E	178	178	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.625	0.426
C2	1.407	-0.812	0.426
C3	-1.407	-0.812	0.426
S4	1.582	0.913	-0.266
S5	0.000	-1.827	-0.266
S6	-1.582	0.913	-0.266
H7	0.000	1.508	1.512
H8	1.306	-0.754	1.512
H9	-1.306	-0.754	1.512
H10	0.000	2.686	0.180
H11	2.326	-1.343	0.180
H12	-2.326	-1.343	0.180

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8144	2.8144	1.8676	3.5205	1.8676	1.0924	2.9229	2.9229	1.0892	3.7787	3.7787
C2	2.8144		2.8144	1.8676	1.8676	3.5205	2.9229	1.0924	2.9229	3.7787	1.0892	3.7787
C3	2.8144	2.8144		3.5205	1.8676	1.8676	2.9229	2.9229	1.0924	3.7787	3.7787	1.0892
S4	1.8676	1.8676	3.5205		3.1643	3.1644	2.4531	2.4531	3.7791	2.4171	2.4171	4.5346
S5	3.5205	1.8676	1.8676	3.1643		3.1643	3.7791	2.4531	2.4531	4.5346	2.4171	2.4171
S6	1.8676	3.5205	1.8676	3.1644	3.1643		2.4531	3.7791	2.4531	2.4171	4.5346	2.4171
H7	1.0924	2.9229	2.9229	2.4531	3.7791	2.4531		2.6116	2.6116	1.7788	3.9132	3.9132
H8	2.9229	1.0924	2.9229	2.4531	2.4531	3.7791	2.6116		2.6116	3.9132	1.7788	3.9132
H9	2.9229	2.9229	1.0924	3.7791	2.4531	2.4531	2.6116	2.6116		3.9132	3.9132	1.7788
H10	1.0892	3.7787	3.7787	2.4171	4.5346	2.4171	1.7788	3.9132	3.9132		4.6519	4.6519
H11	3.7787	1.0892	3.7787	2.4171	2.4171	4.5346	3.9132	1.7788	3.9132	4.6519		4.6519
H12	3.7787	3.7787	1.0892	4.5346	2.4171	2.4171	3.9132	3.9132	1.7788	4.6519	4.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.785	C1	S6	C3	97.785
C2	S5	C3	97.785	S4	C1	S6	115.810
S4	C1	H7	109.114	S4	C1	H10	106.687
S4	C2	S5	115.810	S4	C2	H8	109.114
S4	C2	H11	106.687	S5	C2	H8	109.114
S5	C2	H11	106.687	S5	C3	S6	115.810
S5	C3	H9	109.114	S5	C3	H12	106.687
S6	C1	H7	109.114	S6	C1	H10	106.687
S6	C3	H9	109.114	S6	C3	H12	106.687
H7	C1	H10	109.242	H8	C2	H11	109.242
H9	C3	H12	109.242

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.848
2	C	-0.848
3	C	-0.848
4	S	0.258
5	S	0.258
6	S	0.258
7	H	0.282
8	H	0.282
9	H	0.282
10	H	0.308
11	H	0.308
12	H	0.308

	x	y	z
x	12.711	0.000	0.000
y	0.000	12.710	-0.001
z	0.000	-0.001	7.009

<r²>	183.383
(<r²>)^1/2	13.542

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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