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	hartrees
Energy at 0K	-148.192546
Energy at 298.15K	-148.200085
HF Energy	-148.192546
Nuclear repulsion energy	166.287521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3074	6.75
2	A₁	3100	2980	62.32
3	A₁	1457	1400	20.14
4	A₁	938	901	22.18
5	A₁	609	585	6.17
6	A₁	390	375	0.01
7	A₁	273	263	2.15
8	A₂	1231	1183	0.00
9	A₂	1142	1098	0.00
10	A₂	672	646	0.00
11	E	3198	3074	0.09
11	E	3198	3074	0.09
12	E	3105	2984	9.27
12	E	3105	2984	9.27
13	E	1441	1385	4.77
13	E	1441	1385	4.76
14	E	1284	1234	6.58
14	E	1284	1234	6.58
15	E	1220	1172	14.14
15	E	1220	1172	14.14
16	E	816	785	0.07
16	E	816	785	0.07
17	E	682	656	44.97
17	E	682	656	44.98
18	E	615	591	2.55
18	E	615	591	2.55
19	E	270	259	1.51
19	E	270	259	1.51
20	E	169	162	0.02
20	E	169	162	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.641	0.429
C2	1.421	-0.821	0.429
C3	-1.421	-0.821	0.429
S4	1.599	0.923	-0.267
S5	0.000	-1.847	-0.267
S6	-1.599	0.923	-0.267
H7	0.000	1.527	1.517
H8	1.323	-0.764	1.517
H9	-1.323	-0.764	1.517
H10	0.000	2.702	0.172
H11	2.340	-1.351	0.172
H12	-2.340	-1.351	0.172

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8428	2.8428	1.8862	3.5569	1.8862	1.0938	2.9522	2.9522	1.0912	3.8071	3.8071
C2	2.8428		2.8428	1.8862	1.8862	3.5569	2.9523	1.0938	2.9522	3.8071	1.0912	3.8071
C3	2.8428	2.8428		3.5569	1.8862	1.8862	2.9523	2.9522	1.0938	3.8071	3.8071	1.0912
S4	1.8862	1.8862	3.5569		3.1989	3.1989	2.4707	2.4707	3.8165	2.4318	2.4318	4.5698
S5	3.5569	1.8862	1.8862	3.1989		3.1989	3.8165	2.4707	2.4707	4.5698	2.4318	2.4318
S6	1.8862	3.5569	1.8862	3.1989	3.1989		2.4707	3.8165	2.4707	2.4318	4.5698	2.4318
H7	1.0938	2.9523	2.9523	2.4707	3.8165	2.4707		2.6451	2.6451	1.7856	3.9454	3.9454
H8	2.9522	1.0938	2.9522	2.4707	2.4707	3.8165	2.6451		2.6451	3.9454	1.7856	3.9454
H9	2.9522	2.9522	1.0938	3.8165	2.4707	2.4707	2.6451	2.6451		3.9454	3.9454	1.7856
H10	1.0912	3.8071	3.8071	2.4318	4.5698	2.4318	1.7856	3.9454	3.9454		4.6797	4.6797
H11	3.8071	1.0912	3.8071	2.4318	2.4318	4.5698	3.9454	1.7856	3.9454	4.6797		4.6797
H12	3.8071	3.8071	1.0912	4.5698	2.4318	2.4318	3.9454	3.9454	1.7856	4.6797	4.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.800	C1	S6	C3	97.800
C2	S5	C3	97.800	S4	C1	S6	115.980
S4	C1	H7	109.101	S4	C1	H10	106.438
S4	C2	S5	115.980	S4	C2	H8	109.101
S4	C2	H11	106.438	S5	C2	H8	109.101
S5	C2	H11	106.438	S5	C3	S6	115.980
S5	C3	H9	109.101	S5	C3	H12	106.438
S6	C1	H7	109.101	S6	C1	H10	106.438
S6	C3	H9	109.101	S6	C3	H12	106.438
H7	C1	H10	109.610	H8	C2	H11	109.610
H9	C3	H12	109.610

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

using model chemistry: B3LYP/LANL2DZ

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	-0.799
2	C	-0.799
3	C	-0.799
4	S	0.236
5	S	0.236
6	S	0.236
7	H	0.274
8	H	0.274
9	H	0.274
10	H	0.289
11	H	0.289
12	H	0.289

	x	y	z
x	13.167	0.000	0.000
y	0.000	13.167	-0.000
z	0.000	-0.000	7.064

<r²>	186.096
(<r²>)^1/2	13.642

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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