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	hartrees
Energy at 0K	-1312.513509
Energy at 298.15K	-1312.521190
HF Energy	-1312.513509
Nuclear repulsion energy	449.069032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3023	1.74
2	A₁	3057	2931	46.40
3	A₁	1458	1398	12.45
4	A₁	926	888	15.15
5	A₁	651	624	5.61
6	A₁	391	375	0.10
7	A₁	277	266	2.15
8	A₂	1203	1153	0.00
9	A₂	1119	1073	0.00
10	A₂	717	687	0.00
11	E	3155	3024	0.05
11	E	3155	3024	0.05
12	E	3064	2937	4.92
12	E	3064	2937	4.92
13	E	1442	1383	4.19
13	E	1442	1383	4.19
14	E	1264	1211	21.36
14	E	1264	1211	21.35
15	E	1208	1158	20.69
15	E	1208	1158	20.69
16	E	795	762	0.03
16	E	795	762	0.03
17	E	721	691	38.78
17	E	721	691	38.79
18	E	656	629	3.45
18	E	656	629	3.44
19	E	273	262	1.96
19	E	273	262	1.96
20	E	174	167	0.00
20	E	174	167	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.595	0.407
C2	1.382	-0.798	0.407
C3	-1.382	-0.798	0.407
S4	1.553	0.897	-0.255
S5	0.000	-1.793	-0.255
S6	-1.553	0.897	-0.255
H7	0.000	1.520	1.499
H8	1.316	-0.760	1.499
H9	-1.316	-0.760	1.499
H10	0.000	2.652	0.135
H11	2.297	-1.326	0.135
H12	-2.297	-1.326	0.135

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7633	2.7633	1.8268	3.4526	1.8268	1.0951	2.9109	2.9109	1.0912	3.7263	3.7263
C2	2.7633		2.7633	1.8268	1.8268	3.4526	2.9109	1.0951	2.9109	3.7263	1.0912	3.7263
C3	2.7633	2.7633		3.4526	1.8268	1.8268	2.9109	2.9109	1.0951	3.7263	3.7263	1.0912
S4	1.8268	1.8268	3.4526		3.1060	3.1060	2.4240	2.4240	3.7486	2.3761	2.3761	4.4625
S5	3.4526	1.8268	1.8268	3.1060		3.1060	3.7486	2.4240	2.4240	4.4625	2.3761	2.3761
S6	1.8268	3.4526	1.8268	3.1060	3.1060		2.4240	3.7486	2.4240	2.3761	4.4625	2.3761
H7	1.0951	2.9109	2.9109	2.4240	3.7486	2.4240		2.6324	2.6324	1.7730	3.9034	3.9034
H8	2.9109	1.0951	2.9109	2.4240	2.4240	3.7486	2.6324		2.6324	3.9034	1.7730	3.9034
H9	2.9109	2.9109	1.0951	3.7486	2.4240	2.4240	2.6324	2.6324		3.9034	3.9034	1.7730
H10	1.0912	3.7263	3.7263	2.3761	4.4625	2.3761	1.7730	3.9034	3.9034		4.5938	4.5938
H11	3.7263	1.0912	3.7263	2.3761	2.3761	4.4625	3.9034	1.7730	3.9034	4.5938		4.5938
H12	3.7263	3.7263	1.0912	4.4625	2.3761	2.3761	3.9034	3.9034	1.7730	4.5938	4.5938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.282	C1	S6	C3	98.282
C2	S5	C3	98.282	S4	C1	S6	116.444
S4	C1	H7	109.554	S4	C1	H10	106.278
S4	C2	S5	116.444	S4	C2	H8	109.554
S4	C2	H11	106.278	S5	C2	H8	109.554
S5	C2	H11	106.278	S5	C3	S6	116.444
S5	C3	H9	109.554	S5	C3	H12	106.278
S6	C1	H7	109.554	S6	C1	H10	106.278
S6	C3	H9	109.554	S6	C3	H12	106.278
H7	C1	H10	108.382	H8	C2	H11	108.382
H9	C3	H12	108.382

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

using model chemistry: TPSSh/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	-0.528
2	C	-0.528
3	C	-0.528
4	S	0.148
5	S	0.148
6	S	0.148
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.200
11	H	0.200
12	H	0.200

<r²>	277.331
(<r²>)^1/2	16.653

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

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

States and conformations

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