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	hartrees
Energy at 0K	-1305.251269
Energy at 298.15K
HF Energy	-1305.091032
Nuclear repulsion energy	436.255974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3218	0.52
2	A₁	3129	3129	27.17
3	A₁	1509	1509	19.11
4	A₁	923	923	18.77
5	A₁	597	597	6.22
6	A₁	379	379	0.08
7	A₁	268	268	2.49
8	A₂	1227	1227	0.00
9	A₂	1145	1145	0.00
10	A₂	666	666	0.00
11	E	3219	3219	0.79
11	E	3219	3219	0.79
12	E	3134	3134	1.61
12	E	3134	3134	1.61
13	E	1491	1491	5.45
13	E	1491	1491	5.45
14	E	1279	1279	12.89
14	E	1279	1279	12.89
15	E	1218	1218	22.37
15	E	1218	1218	22.37
16	E	812	812	0.14
16	E	812	812	0.14
17	E	673	673	42.34
17	E	673	673	42.33
18	E	604	604	1.51
18	E	604	604	1.51
19	E	264	264	1.45
19	E	264	264	1.45
20	E	164	164	0.01
20	E	164	164	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.641	0.443
C2	1.421	-0.821	0.443
C3	-1.421	-0.821	0.443
S4	1.599	0.923	-0.273
S5	0.000	-1.846	-0.273
S6	-1.599	0.923	-0.273
H7	0.000	1.511	1.525
H8	1.309	-0.756	1.525
H9	-1.309	-0.756	1.525
H10	0.000	2.699	0.190
H11	2.337	-1.349	0.190
H12	-2.337	-1.349	0.190

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8428	2.8428	1.8934	3.5602	1.8934	1.0894	2.9371	2.9371	1.0870	3.8039	3.8039
C2	2.8428		2.8428	1.8934	1.8934	3.5602	2.9371	1.0894	2.9371	3.8039	1.0870	3.8039
C3	2.8428	2.8428		3.5602	1.8934	1.8934	2.9371	2.9371	1.0894	3.8039	3.8039	1.0870
S4	1.8934	1.8934	3.5602		3.1974	3.1974	2.4767	2.4767	3.8082	2.4339	2.4339	4.5682
S5	3.5602	1.8934	1.8934	3.1974		3.1974	3.8082	2.4767	2.4767	4.5682	2.4339	2.4339
S6	1.8934	3.5602	1.8934	3.1974	3.1974		2.4767	3.8082	2.4767	2.4339	4.5682	2.4339
H7	1.0894	2.9371	2.9371	2.4767	3.8082	2.4767		2.6171	2.6171	1.7861	3.9272	3.9272
H8	2.9371	1.0894	2.9371	2.4767	2.4767	3.8082	2.6171		2.6171	3.9272	1.7861	3.9272
H9	2.9371	2.9371	1.0894	3.8082	2.4767	2.4767	2.6171	2.6171		3.9272	3.9272	1.7861
H10	1.0870	3.8039	3.8039	2.4339	4.5682	2.4339	1.7861	3.9272	3.9272		4.6741	4.6741
H11	3.8039	1.0870	3.8039	2.4339	2.4339	4.5682	3.9272	1.7861	3.9272	4.6741		4.6741
H12	3.8039	3.8039	1.0870	4.5682	2.4339	2.4339	3.9272	3.9272	1.7861	4.6741	4.6741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.304	C1	S6	C3	97.304
C2	S5	C3	97.304	S4	C1	S6	115.204
S4	C1	H7	109.286	S4	C1	H10	106.324
S4	C2	S5	115.204	S4	C2	H8	109.286
S4	C2	H11	106.324	S5	C2	H8	109.286
S5	C2	H11	106.324	S5	C3	S6	115.204
S5	C3	H9	109.286	S5	C3	H12	106.324
S6	C1	H7	109.286	S6	C1	H10	106.324
S6	C3	H9	109.286	S6	C3	H12	106.324
H7	C1	H10	110.306	H8	C2	H11	110.306
H9	C3	H12	110.306

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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