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	hartrees
Energy at 0K	-1312.496424
Energy at 298.15K	-1312.504141
HF Energy	-1312.496424
Nuclear repulsion energy	447.736316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3025	1.88
2	A₁	3061	2941	40.30
3	A₁	1452	1395	11.38
4	A₁	927	891	15.45
5	A₁	647	622	4.66
6	A₁	398	382	0.00
7	A₁	284	273	2.35
8	A₂	1206	1158	0.00
9	A₂	1120	1076	0.00
10	A₂	720	691	0.00
11	E	3150	3027	0.01
11	E	3150	3027	0.01
12	E	3065	2945	4.41
12	E	3065	2945	4.41
13	E	1437	1380	4.39
13	E	1437	1380	4.39
14	E	1264	1215	20.83
14	E	1264	1215	20.83
15	E	1206	1159	19.72
15	E	1206	1159	19.72
16	E	800	769	0.00
16	E	800	769	0.00
17	E	718	690	33.80
17	E	718	690	33.80
18	E	652	627	3.01
18	E	652	627	3.01
19	E	280	269	1.66
19	E	280	269	1.66
20	E	176	169	0.00
20	E	176	169	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.604	0.402
C2	1.390	-0.802	0.402
C3	-1.390	-0.802	0.402
S4	1.558	0.900	-0.252
S5	0.000	-1.799	-0.252
S6	-1.558	0.900	-0.252
H7	0.000	1.544	1.495
H8	1.337	-0.772	1.495
H9	-1.337	-0.772	1.495
H10	0.000	2.659	0.120
H11	2.303	-1.329	0.120
H12	-2.303	-1.329	0.120

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7790	2.7790	1.8311	3.4661	1.8311	1.0947	2.9377	2.9377	1.0914	3.7402	3.7402
C2	2.7790		2.7790	1.8311	1.8311	3.4661	2.9377	1.0947	2.9377	3.7402	1.0914	3.7402
C3	2.7790	2.7790		3.4661	1.8311	1.8311	2.9377	2.9377	1.0947	3.7402	3.7402	1.0914
S4	1.8311	1.8311	3.4661		3.1165	3.1165	2.4282	2.4282	3.7724	2.3792	2.3792	4.4735
S5	3.4661	1.8311	1.8311	3.1165		3.1165	3.7724	2.4282	2.4282	4.4735	2.3792	2.3792
S6	1.8311	3.4661	1.8311	3.1165	3.1165		2.4282	3.7724	2.4282	2.3792	4.4735	2.3792
H7	1.0947	2.9377	2.9377	2.4282	3.7724	2.4282		2.6744	2.6744	1.7705	3.9307	3.9307
H8	2.9377	1.0947	2.9377	2.4282	2.4282	3.7724	2.6744		2.6744	3.9307	1.7705	3.9307
H9	2.9377	2.9377	1.0947	3.7724	2.4282	2.4282	2.6744	2.6744		3.9307	3.9307	1.7705
H10	1.0914	3.7402	3.7402	2.3792	4.4735	2.3792	1.7705	3.9307	3.9307		4.6050	4.6050
H11	3.7402	1.0914	3.7402	2.3792	2.3792	4.4735	3.9307	1.7705	3.9307	4.6050		4.6050
H12	3.7402	3.7402	1.0914	4.4735	2.3792	2.3792	3.9307	3.9307	1.7705	4.6050	4.6050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.724	C1	S6	C3	98.724
C2	S5	C3	98.724	S4	C1	S6	116.637
S4	C1	H7	109.603	S4	C1	H10	106.219
S4	C2	S5	116.637	S4	C2	H8	109.603
S4	C2	H11	106.219	S5	C2	H8	109.603
S5	C2	H11	106.219	S5	C3	S6	116.637
S5	C3	H9	109.603	S5	C3	H12	106.219
S6	C1	H7	109.603	S6	C1	H10	106.219
S6	C3	H9	109.603	S6	C3	H12	106.219
H7	C1	H10	108.168	H8	C2	H11	108.168
H9	C3	H12	108.168

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

using model chemistry: B3LYP/6-31G**

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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Number	Element	Mulliken
1	C	-0.477
2	C	-0.477
3	C	-0.477
4	S	0.142
5	S	0.142
6	S	0.142
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.175
11	H	0.175
12	H	0.175

<r²>	279.148
(<r²>)^1/2	16.708

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

using model chemistry: B3LYP/6-31G**

States and conformations

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