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	hartrees
Energy at 0K	-1310.617064
Energy at 298.15K	-1310.624923
HF Energy	-1309.690179
Nuclear repulsion energy	448.658032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3038	1.74
2	A₁	3062	2954	28.96
3	A₁	1435	1384	8.47
4	A₁	923	890	9.42
5	A₁	663	640	2.33
6	A₁	399	385	0.01
7	A₁	291	280	1.41
8	A₂	1200	1158	0.00
9	A₂	1122	1083	0.00
10	A₂	785	757	0.00
11	E	3151	3039	0.35
11	E	3151	3039	0.35
12	E	3067	2958	4.01
12	E	3067	2958	4.01
13	E	1418	1368	1.63
13	E	1418	1368	1.63
14	E	1257	1213	13.67
14	E	1257	1213	13.67
15	E	1202	1160	14.80
15	E	1202	1160	14.80
16	E	800	772	1.86
16	E	800	772	1.86
17	E	759	732	22.22
17	E	759	732	22.22
18	E	675	651	0.38
18	E	675	651	0.38
19	E	280	270	1.19
19	E	280	270	1.19
20	E	177	171	0.01
20	E	177	171	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.596	0.413
C2	1.382	-0.798	0.413
C3	-1.382	-0.798	0.413
S4	1.551	0.896	-0.259
S5	0.000	-1.791	-0.259
S6	-1.551	0.896	-0.259
H7	0.000	1.506	1.512
H8	1.304	-0.753	1.512
H9	-1.304	-0.753	1.512
H10	0.000	2.665	0.150
H11	2.308	-1.332	0.150
H12	-2.308	-1.332	0.150

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7639	2.7639	1.8294	3.4527	1.8294	1.1033	2.9031	2.9031	1.1008	3.7374	3.7374
C2	2.7639		2.7639	1.8295	1.8294	3.4527	2.9031	1.1033	2.9031	3.7374	1.1008	3.7374
C3	2.7639	2.7639		3.4527	1.8294	1.8295	2.9031	2.9031	1.1033	3.7374	3.7374	1.1008
S4	1.8294	1.8295	3.4527		3.1022	3.1022	2.4322	2.4322	3.7428	2.3880	2.3880	4.4744
S5	3.4527	1.8294	1.8294	3.1022		3.1022	3.7428	2.4322	2.4322	4.4744	2.3880	2.3880
S6	1.8294	3.4527	1.8295	3.1022	3.1022		2.4322	3.7428	2.4322	2.3880	4.4744	2.3880
H7	1.1033	2.9031	2.9031	2.4322	3.7428	2.4322		2.6089	2.6089	1.7886	3.9038	3.9038
H8	2.9031	1.1033	2.9031	2.4322	2.4322	3.7428	2.6089		2.6089	3.9038	1.7886	3.9038
H9	2.9031	2.9031	1.1033	3.7428	2.4322	2.4322	2.6089	2.6089		3.9038	3.9038	1.7886
H10	1.1008	3.7374	3.7374	2.3880	4.4744	2.3880	1.7886	3.9038	3.9038		4.6153	4.6153
H11	3.7374	1.1008	3.7374	2.3880	2.3880	4.4744	3.9038	1.7886	3.9038	4.6153		4.6154
H12	3.7374	3.7374	1.1008	4.4744	2.3880	2.3880	3.9038	3.9038	1.7886	4.6153	4.6154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.117	C1	S6	C3	98.117
C2	S5	C3	98.117	S4	C1	S6	115.957
S4	C1	H7	109.556	S4	C1	H10	106.497
S4	C2	S5	115.957	S4	C2	H8	109.556
S4	C2	H11	106.497	S5	C2	H8	109.556
S5	C2	H11	106.497	S5	C3	S6	115.957
S5	C3	H9	109.556	S5	C3	H12	106.497
S6	C1	H7	109.556	S6	C1	H10	106.497
S6	C3	H9	109.556	S6	C3	H12	106.497
H7	C1	H10	108.474	H8	C2	H11	108.474
H9	C3	H12	108.474

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

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