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	hartrees
Energy at 0K	-1305.242218
Energy at 298.15K	-1305.249583
HF Energy	-1305.242218
Nuclear repulsion energy	436.169932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3097	0.57
2	A₁	3023	2996	32.16
3	A₁	1439	1426	26.77
4	A₁	893	885	18.01
5	A₁	593	588	6.22
6	A₁	371	368	0.08
7	A₁	276	273	1.88
8	A₂	1173	1162	0.00
9	A₂	1098	1088	0.00
10	A₂	615	609	0.00
11	E	3126	3098	0.84
11	E	3126	3098	0.84
12	E	3030	3003	1.97
12	E	3030	3003	1.97
13	E	1420	1407	8.05
13	E	1420	1407	8.05
14	E	1225	1214	8.33
14	E	1225	1214	8.34
15	E	1172	1162	19.96
15	E	1172	1162	19.96
16	E	781	774	0.15
16	E	781	774	0.15
17	E	651	645	60.68
17	E	651	645	60.68
18	E	599	593	4.19
18	E	599	593	4.18
19	E	255	253	2.36
19	E	255	253	2.36
20	E	169	167	0.01
20	E	169	167	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.632	0.451
C2	1.413	-0.816	0.451
C3	-1.413	-0.816	0.451
S4	1.598	0.923	-0.279
S5	0.000	-1.845	-0.279
S6	-1.598	0.923	-0.279
H7	0.000	1.476	1.541
H8	1.278	-0.738	1.541
H9	-1.278	-0.738	1.541
H10	0.000	2.705	0.216
H11	2.342	-1.352	0.216
H12	-2.342	-1.352	0.216

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8263	2.8263	1.8946	3.5529	1.8946	1.1017	2.9047	2.9047	1.0981	3.8007	3.8007
C2	2.8263		2.8263	1.8946	1.8946	3.5529	2.9047	1.1017	2.9047	3.8007	1.0981	3.8007
C3	2.8263	2.8263		3.5529	1.8946	1.8946	2.9047	2.9047	1.1017	3.8007	3.8007	1.0981
S4	1.8946	1.8946	3.5529		3.1964	3.1964	2.4847	2.4847	3.7873	2.4442	2.4442	4.5768
S5	3.5529	1.8946	1.8946	3.1964		3.1964	3.7873	2.4847	2.4847	4.5768	2.4442	2.4442
S6	1.8946	3.5529	1.8946	3.1964	3.1964		2.4847	3.7873	2.4847	2.4442	4.5768	2.4442
H7	1.1017	2.9047	2.9047	2.4847	3.7873	2.4847		2.5558	2.5558	1.8073	3.9037	3.9037
H8	2.9047	1.1017	2.9047	2.4847	2.4847	3.7873	2.5558		2.5558	3.9037	1.8073	3.9037
H9	2.9047	2.9047	1.1017	3.7873	2.4847	2.4847	2.5558	2.5558		3.9037	3.9037	1.8073
H10	1.0981	3.8007	3.8007	2.4442	4.5768	2.4442	1.8073	3.9037	3.9037		4.6843	4.6843
H11	3.8007	1.0981	3.8007	2.4442	2.4442	4.5768	3.9037	1.8073	3.9037	4.6843		4.6843
H12	3.8007	3.8007	1.0981	4.5768	2.4442	2.4442	3.9037	3.9037	1.8073	4.6843	4.6843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.466	C1	S6	C3	96.466
C2	S5	C3	96.466	S4	C1	S6	115.030
S4	C1	H7	109.166	S4	C1	H10	106.457
S4	C2	S5	115.030	S4	C2	H8	109.166
S4	C2	H11	106.457	S5	C2	H8	109.166
S5	C2	H11	106.457	S5	C3	S6	115.030
S5	C3	H9	109.166	S5	C3	H12	106.457
S6	C1	H7	109.166	S6	C1	H10	106.457
S6	C3	H9	109.166	S6	C3	H12	106.457
H7	C1	H10	110.482	H8	C2	H11	110.482
H9	C3	H12	110.482

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

using model chemistry: PBEPBE/3-21G

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	-0.883
2	C	-0.883
3	C	-0.883
4	S	0.327
5	S	0.327
6	S	0.327
7	H	0.265
8	H	0.265
9	H	0.265
10	H	0.291
11	H	0.291
12	H	0.291

<r²>	291.646
(<r²>)^1/2	17.078

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

using model chemistry: PBEPBE/3-21G

States and conformations

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