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	hartrees
Energy at 0K	-1312.036944
Energy at 298.15K	-1312.044770
HF Energy	-1311.711696
Nuclear repulsion energy	449.625437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3019	1.70
2	A₁	3074	2933	42.86
3	A₁	1447	1380	11.56
4	A₁	931	888	14.90
5	A₁	656	626	4.15
6	A₁	400	381	0.00
7	A₁	296	282	1.74
8	A₂	1221	1165	0.00
9	A₂	1130	1078	0.00
10	A₂	742	708	0.00
11	E	3165	3020	0.16
11	E	3165	3020	0.16
12	E	3080	2939	4.81
12	E	3080	2939	4.80
13	E	1432	1366	3.28
13	E	1432	1366	3.28
14	E	1282	1223	18.24
14	E	1282	1223	18.24
15	E	1214	1158	13.08
15	E	1214	1158	13.07
16	E	801	764	0.50
16	E	801	764	0.49
17	E	735	701	33.43
17	E	735	701	33.42
18	E	663	633	1.49
18	E	663	633	1.49
19	E	276	264	1.47
19	E	276	264	1.47
20	E	183	174	0.00
20	E	183	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.590	0.408
C2	1.377	-0.795	0.408
C3	-1.377	-0.795	0.408
S4	1.553	0.896	-0.256
S5	0.000	-1.793	-0.256
S6	-1.553	0.896	-0.256
H7	0.000	1.504	1.495
H8	1.302	-0.752	1.495
H9	-1.302	-0.752	1.495
H10	0.000	2.645	0.148
H11	2.291	-1.323	0.148
H12	-2.291	-1.323	0.148

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7540	2.7540	1.8256	3.4474	1.8256	1.0899	2.8915	2.8915	1.0866	3.7145	3.7145
C2	2.7540		2.7540	1.8256	1.8256	3.4474	2.8915	1.0899	2.8915	3.7145	1.0866	3.7145
C3	2.7540	2.7540		3.4474	1.8256	1.8256	2.8915	2.8915	1.0899	3.7145	3.7145	1.0866
S4	1.8256	1.8256	3.4474		3.1051	3.1051	2.4176	2.4176	3.7325	2.3731	2.3731	4.4561
S5	3.4474	1.8256	1.8256	3.1051		3.1051	3.7325	2.4176	2.4176	4.4561	2.3731	2.3731
S6	1.8256	3.4474	1.8256	3.1051	3.1051		2.4176	3.7325	2.4176	2.3731	4.4561	2.3731
H7	1.0899	2.8915	2.8915	2.4176	3.7325	2.4176		2.6045	2.6045	1.7654	3.8792	3.8792
H8	2.8915	1.0899	2.8915	2.4176	2.4176	3.7325	2.6045		2.6045	3.8792	1.7654	3.8792
H9	2.8915	2.8915	1.0899	3.7325	2.4176	2.4176	2.6045	2.6045		3.8792	3.8792	1.7654
H10	1.0866	3.7145	3.7145	2.3731	4.4561	2.3731	1.7654	3.8792	3.8792		4.5813	4.5813
H11	3.7145	1.0866	3.7145	2.3731	2.3731	4.4561	3.8792	1.7654	3.8792	4.5813		4.5813
H12	3.7145	3.7145	1.0866	4.4561	2.3731	2.3731	3.8792	3.8792	1.7654	4.5813	4.5813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.922	C1	S6	C3	97.922
C2	S5	C3	97.923	S4	C1	S6	116.514
S4	C1	H7	109.429	S4	C1	H10	106.362
S4	C2	S5	116.514	S4	C2	H8	109.429
S4	C2	H11	106.362	S5	C2	H8	109.429
S5	C2	H11	106.362	S5	C3	S6	116.514
S5	C3	H9	109.429	S5	C3	H12	106.362
S6	C1	H7	109.429	S6	C1	H10	106.362
S6	C3	H9	109.429	S6	C3	H12	106.362
H7	C1	H10	108.408	H8	C2	H11	108.408
H9	C3	H12	108.408

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/TZVP

States and conformations

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