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	hartrees
Energy at 0K	-1309.691942
Energy at 298.15K	-1309.700122
HF Energy	-1309.691942
Nuclear repulsion energy	451.340825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	2995	3.05
2	A₁	3211	2924	31.50
3	A₁	1544	1406	7.28
4	A₁	993	904	11.62
5	A₁	697	635	4.40
6	A₁	430	391	0.00
7	A₁	301	274	2.79
8	A₂	1294	1178	0.00
9	A₂	1196	1089	0.00
10	A₂	845	770	0.00
11	E	3290	2996	0.28
11	E	3290	2996	0.28
12	E	3214	2926	6.94
12	E	3214	2926	6.94
13	E	1527	1390	2.03
13	E	1527	1390	2.03
14	E	1358	1236	16.35
14	E	1358	1236	16.35
15	E	1286	1171	16.34
15	E	1286	1171	16.34
16	E	860	783	1.96
16	E	860	783	1.96
17	E	808	736	24.49
17	E	808	736	24.49
18	E	711	648	0.15
18	E	711	648	0.15
19	E	301	274	1.09
19	E	301	274	1.09
20	E	183	167	0.00
20	E	183	167	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.607	0.396
C2	1.392	-0.803	0.396
C3	-1.392	-0.803	0.396
S4	1.539	0.889	-0.247
S5	0.000	-1.777	-0.247
S6	-1.539	0.889	-0.247
H7	0.000	1.571	1.483
H8	1.361	-0.786	1.483
H9	-1.361	-0.786	1.483
H10	0.000	2.649	0.088
H11	2.294	-1.325	0.088
H12	-2.294	-1.325	0.088

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7833	2.7833	1.8160	3.4447	1.8160	1.0881	2.9596	2.9596	1.0867	3.7353	3.7353
C2	2.7833		2.7833	1.8160	1.8160	3.4447	2.9596	1.0881	2.9596	3.7353	1.0867	3.7353
C3	2.7833	2.7833		3.4447	1.8160	1.8160	2.9596	2.9596	1.0881	3.7353	3.7353	1.0867
S4	1.8160	1.8160	3.4447		3.0783	3.0783	2.4142	2.4142	3.7692	2.3625	2.3625	4.4392
S5	3.4447	1.8160	1.8160	3.0783		3.0783	3.7692	2.4142	2.4142	4.4392	2.3625	2.3625
S6	1.8160	3.4447	1.8160	3.0783	3.0783		2.4142	3.7692	2.4142	2.3625	4.4392	2.3625
H7	1.0881	2.9596	2.9596	2.4142	3.7692	2.4142		2.7218	2.7218	1.7629	3.9493	3.9493
H8	2.9596	1.0881	2.9596	2.4142	2.4142	3.7692	2.7218		2.7218	3.9493	1.7629	3.9493
H9	2.9596	2.9596	1.0881	3.7692	2.4142	2.4142	2.7218	2.7218		3.9493	3.9493	1.7629
H10	1.0867	3.7353	3.7353	2.3625	4.4392	2.3625	1.7629	3.9493	3.9493		4.5887	4.5887
H11	3.7353	1.0867	3.7353	2.3625	2.3625	4.4392	3.9493	1.7629	3.9493	4.5887		4.5887
H12	3.7353	3.7353	1.0867	4.4392	2.3625	2.3625	3.9493	3.9493	1.7629	4.5887	4.5887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	100.050	C1	S6	C3	100.050
C2	S5	C3	100.050	S4	C1	S6	115.892
S4	C1	H7	109.922	S4	C1	H10	106.218
S4	C2	S5	115.892	S4	C2	H8	109.922
S4	C2	H11	106.218	S5	C2	H8	109.922
S5	C2	H11	106.218	S5	C3	S6	115.892
S5	C3	H9	109.922	S5	C3	H12	106.218
S6	C1	H7	109.922	S6	C1	H10	106.218
S6	C3	H9	109.922	S6	C3	H12	106.218
H7	C1	H10	108.302	H8	C2	H11	108.302
H9	C3	H12	108.302

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.386
2	C	-0.386
3	C	-0.386
4	S	0.452
5	S	0.452
6	S	0.452
7	H	-0.024
8	H	-0.024
9	H	-0.024
10	H	-0.042
11	H	-0.042
12	H	-0.042

<r²>	276.102
(<r²>)^1/2	16.616

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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