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	hartrees
Energy at 0K	-1310.764849
Energy at 298.15K	-1310.772793
HF Energy	-1309.715535
Nuclear repulsion energy	450.636290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3013	2.59
2	A₁	3092	2929	43.46
3	A₁	1454	1377	9.01
4	A₁	941	891	14.79
5	A₁	672	637	3.85
6	A₁	408	387	0.02
7	A₁	305	289	1.58
8	A₂	1254	1188	0.00
9	A₂	1149	1089	0.00
10	A₂	790	748	0.00
11	E	3180	3013	1.14
11	E	3180	3013	1.14
12	E	3096	2933	5.36
12	E	3096	2933	5.36
13	E	1438	1362	2.10
13	E	1438	1362	2.10
14	E	1316	1247	20.10
14	E	1316	1247	20.10
15	E	1235	1170	11.89
15	E	1235	1170	11.89
16	E	806	764	3.09
16	E	806	764	3.09
17	E	764	724	20.67
17	E	764	724	20.67
18	E	680	644	0.28
18	E	680	644	0.28
19	E	278	263	1.06
19	E	278	263	1.06
20	E	186	177	0.00
20	E	186	177	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.581	0.411
C2	1.369	-0.791	0.411
C3	-1.369	-0.791	0.411
S4	1.549	0.894	-0.258
S5	0.000	-1.789	-0.258
S6	-1.549	0.894	-0.258
H7	0.000	1.483	1.497
H8	1.284	-0.741	1.497
H9	-1.284	-0.741	1.497
H10	0.000	2.640	0.165
H11	2.286	-1.320	0.165
H12	-2.286	-1.320	0.165

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7388	2.7388	1.8222	3.4361	1.8222	1.0904	2.8676	2.8676	1.0872	3.7021	3.7021
C2	2.7388		2.7388	1.8222	1.8222	3.4361	2.8676	1.0904	2.8676	3.7021	1.0872	3.7021
C3	2.7388	2.7388		3.4361	1.8222	1.8222	2.8676	2.8676	1.0904	3.7021	3.7021	1.0872
S4	1.8222	1.8222	3.4361		3.0986	3.0986	2.4142	2.4142	3.7131	2.3719	2.3719	4.4492
S5	3.4361	1.8222	1.8222	3.0986		3.0986	3.7131	2.4142	2.4142	4.4492	2.3719	2.3719
S6	1.8222	3.4361	1.8222	3.0986	3.0986		2.4142	3.7131	2.4142	2.3719	4.4492	2.3719
H7	1.0904	2.8676	2.8676	2.4142	3.7131	2.4142		2.5684	2.5684	1.7651	3.8549	3.8549
H8	2.8676	1.0904	2.8676	2.4142	2.4142	3.7131	2.5684		2.5684	3.8549	1.7651	3.8549
H9	2.8676	2.8676	1.0904	3.7131	2.4142	2.4142	2.5684	2.5684		3.8549	3.8549	1.7651
H10	1.0872	3.7021	3.7021	2.3719	4.4492	2.3719	1.7651	3.8549	3.8549		4.5727	4.5727
H11	3.7021	1.0872	3.7021	2.3719	2.3719	4.4492	3.8549	1.7651	3.8549	4.5727		4.5727
H12	3.7021	3.7021	1.0872	4.4492	2.3719	2.3719	3.8549	3.8549	1.7651	4.5727	4.5727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.444	C1	S6	C3	97.444
C2	S5	C3	97.444	S4	C1	S6	116.475
S4	C1	H7	109.388	S4	C1	H10	106.475
S4	C2	S5	116.475	S4	C2	H8	109.388
S4	C2	H11	106.475	S5	C2	H8	109.388
S5	C2	H11	106.475	S5	C3	S6	116.475
S5	C3	H9	109.388	S5	C3	H12	106.475
S6	C1	H7	109.388	S6	C1	H10	106.475
S6	C3	H9	109.388	S6	C3	H12	106.475
H7	C1	H10	108.303	H8	C2	H11	108.303
H9	C3	H12	108.303

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

using model chemistry: CCSD=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=FULL/TZVP

States and conformations

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