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	hartrees
Energy at 0K	-1310.803833
Energy at 298.15K
HF Energy	-1309.714888
Nuclear repulsion energy	449.581621

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.581	0.415
C2	1.369	-0.791	0.415
C3	-1.369	-0.791	0.415
S4	1.554	0.897	-0.261
S5	0.000	-1.794	-0.261
S6	-1.554	0.897	-0.261
H7	0.000	1.469	1.502
H8	1.273	-0.735	1.502
H9	-1.273	-0.735	1.502
H10	0.000	2.644	0.176
H11	2.289	-1.322	0.176
H12	-2.289	-1.322	0.176

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7385	2.7385	1.8274	3.4424	1.8274	1.0927	2.8573	2.8573	1.0890	3.7048	3.7048
C2	2.7385		2.7385	1.8274	1.8274	3.4424	2.8573	1.0927	2.8573	3.7048	1.0890	3.7048
C3	2.7385	2.7385		3.4424	1.8274	1.8274	2.8573	2.8573	1.0927	3.7048	3.7048	1.0890
S4	1.8274	1.8274	3.4424		3.1078	3.1078	2.4187	2.4187	3.7095	2.3782	2.3782	4.4594
S5	3.4424	1.8274	1.8274	3.1078		3.1078	3.7095	2.4187	2.4187	4.4594	2.3782	2.3782
S6	1.8274	3.4424	1.8274	3.1078	3.1078		2.4187	3.7095	2.4187	2.3782	4.4594	2.3782
H7	1.0927	2.8573	2.8573	2.4187	3.7095	2.4187		2.5452	2.5452	1.7710	3.8458	3.8458
H8	2.8573	1.0927	2.8573	2.4187	2.4187	3.7095	2.5452		2.5452	3.8458	1.7710	3.8458
H9	2.8573	2.8573	1.0927	3.7095	2.4187	2.4187	2.5452	2.5452		3.8458	3.8458	1.7710
H10	1.0890	3.7048	3.7048	2.3782	4.4594	2.3782	1.7710	3.8458	3.8458		4.5789	4.5789
H11	3.7048	1.0890	3.7048	2.3782	2.3782	4.4594	3.8458	1.7710	3.8458	4.5789		4.5789
H12	3.7048	3.7048	1.0890	4.4594	2.3782	2.3782	3.8458	3.8458	1.7710	4.5789	4.5789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.058	C1	S6	C3	97.058
C2	S5	C3	97.058	S4	C1	S6	116.495
S4	C1	H7	109.255	S4	C1	H10	106.498
S4	C2	S5	116.495	S4	C2	H8	109.255
S4	C2	H11	106.498	S5	C2	H8	109.255
S5	C2	H11	106.498	S5	C3	S6	116.495
S5	C3	H9	109.255	S5	C3	H12	106.498
S6	C1	H7	109.255	S6	C1	H10	106.498
S6	C3	H9	109.255	S6	C3	H12	106.498
H7	C1	H10	108.537	H8	C2	H11	108.537
H9	C3	H12	108.537

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

using model chemistry: CCSD(T)=FULL/TZVP

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: CCSD(T)=FULL/TZVP

States and conformations

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