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	hartrees
Energy at 0K	-1311.073702
Energy at 298.15K
HF Energy	-1309.762128
Nuclear repulsion energy	453.313882

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.573	0.412
C2	1.362	-0.786	0.412
C3	-1.362	-0.786	0.412
S4	1.538	0.888	-0.259
S5	0.000	-1.776	-0.259
S6	-1.538	0.888	-0.259
H7	0.000	1.464	1.495
H8	1.268	-0.732	1.495
H9	-1.268	-0.732	1.495
H10	0.000	2.631	0.171
H11	2.279	-1.316	0.171
H12	-2.279	-1.316	0.171

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7245	2.7245	1.8120	3.4151	1.8120	1.0891	2.8449	2.8449	1.0853	3.6872	3.6872
C2	2.7245		2.7245	1.8120	1.8120	3.4151	2.8449	1.0891	2.8449	3.6872	1.0853	3.6872
C3	2.7245	2.7245		3.4151	1.8120	1.8120	2.8449	2.8449	1.0891	3.6872	3.6872	1.0853
S4	1.8120	1.8120	3.4151		3.0755	3.0755	2.4026	2.4026	3.6837	2.3642	2.3642	4.4279
S5	3.4151	1.8120	1.8120	3.0755		3.0755	3.6837	2.4026	2.4026	4.4279	2.3642	2.3642
S6	1.8120	3.4151	1.8120	3.0755	3.0755		2.4026	3.6837	2.4026	2.3642	4.4279	2.3642
H7	1.0891	2.8449	2.8449	2.4026	3.6837	2.4026		2.5352	2.5352	1.7654	3.8302	3.8302
H8	2.8449	1.0891	2.8449	2.4026	2.4026	3.6837	2.5352		2.5352	3.8302	1.7654	3.8302
H9	2.8449	2.8449	1.0891	3.6837	2.4026	2.4026	2.5352	2.5352		3.8302	3.8302	1.7654
H10	1.0853	3.6872	3.6872	2.3642	4.4279	2.3642	1.7654	3.8302	3.8302		4.5576	4.5576
H11	3.6872	1.0853	3.6872	2.3642	2.3642	4.4279	3.8302	1.7654	3.8302	4.5576		4.5576
H12	3.6872	3.6872	1.0853	4.4279	2.3642	2.3642	3.8302	3.8302	1.7654	4.5576	4.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.492	C1	S6	C3	97.492
C2	S5	C3	97.492	S4	C1	S6	116.132
S4	C1	H7	109.272	S4	C1	H10	106.667
S4	C2	S5	116.132	S4	C2	H8	109.272
S4	C2	H11	106.667	S5	C2	H8	109.272
S5	C2	H11	106.667	S5	C3	S6	116.132
S5	C3	H9	109.272	S5	C3	H12	106.667
S6	C1	H7	109.272	S6	C1	H10	106.667
S6	C3	H9	109.272	S6	C3	H12	106.667
H7	C1	H10	108.556	H8	C2	H11	108.556
H9	C3	H12	108.556

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

using model chemistry: MP4=FULL/cc-pVTZ

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: MP4=FULL/cc-pVTZ

States and conformations

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