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	hartrees
Energy at 0K	-1311.993085
Energy at 298.15K	-1312.000951
HF Energy	-1311.709772
Nuclear repulsion energy	450.707046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3151	2.16
2	A₁	3067	3067	48.23
3	A₁	1444	1444	12.97
4	A₁	932	932	21.91
5	A₁	662	662	2.34
6	A₁	403	403	0.15
7	A₁	297	297	1.32
8	A₂	1226	1226	0.00
9	A₂	1137	1137	0.00
10	A₂	746	746	0.00
11	E	3152	3152	0.06
11	E	3152	3152	0.06
12	E	3072	3072	3.94
12	E	3072	3072	3.93
13	E	1427	1427	4.75
13	E	1427	1427	4.75
14	E	1285	1285	20.68
14	E	1285	1285	20.68
15	E	1223	1223	15.67
15	E	1223	1223	15.68
16	E	801	801	0.56
16	E	801	801	0.56
17	E	739	739	34.33
17	E	739	739	34.33
18	E	668	668	2.70
18	E	668	668	2.70
19	E	282	282	1.22
19	E	282	282	1.22
20	E	184	184	0.00
20	E	184	184	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.587	0.406
C2	1.374	-0.793	0.406
C3	-1.374	-0.793	0.406
S4	1.548	0.894	-0.255
S5	0.000	-1.787	-0.255
S6	-1.548	0.894	-0.255
H7	0.000	1.511	1.496
H8	1.308	-0.755	1.496
H9	-1.308	-0.755	1.496
H10	0.000	2.643	0.141
H11	2.289	-1.322	0.141
H12	-2.289	-1.322	0.141

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7487	2.7487	1.8201	3.4381	1.8201	1.0923	2.8957	2.8957	1.0891	3.7110	3.7110
C2	2.7487		2.7487	1.8201	1.8201	3.4381	2.8957	1.0923	2.8957	3.7110	1.0891	3.7110
C3	2.7487	2.7487		3.4381	1.8201	1.8201	2.8957	2.8957	1.0923	3.7110	3.7110	1.0891
S4	1.8201	1.8201	3.4381		3.0952	3.0952	2.4167	2.4167	3.7335	2.3695	2.3695	4.4482
S5	3.4381	1.8201	1.8201	3.0952		3.0952	3.7335	2.4167	2.4167	4.4482	2.3695	2.3695
S6	1.8201	3.4381	1.8201	3.0952	3.0952		2.4167	3.7335	2.4167	2.3695	4.4482	2.3695
H7	1.0923	2.8957	2.8957	2.4167	3.7335	2.4167		2.6164	2.6164	1.7658	3.8855	3.8855
H8	2.8957	1.0923	2.8957	2.4167	2.4167	3.7335	2.6164		2.6164	3.8855	1.7658	3.8855
H9	2.8957	2.8957	1.0923	3.7335	2.4167	2.4167	2.6164	2.6164		3.8855	3.8855	1.7658
H10	1.0891	3.7110	3.7110	2.3695	4.4482	2.3695	1.7658	3.8855	3.8855		4.5786	4.5786
H11	3.7110	1.0891	3.7110	2.3695	2.3695	4.4482	3.8855	1.7658	3.8855	4.5786		4.5786
H12	3.7110	3.7110	1.0891	4.4482	2.3695	2.3695	3.8855	3.8855	1.7658	4.5786	4.5786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.068	C1	S6	C3	98.068
C2	S5	C3	98.068	S4	C1	S6	116.486
S4	C1	H7	109.607	S4	C1	H10	106.338
S4	C2	S5	116.486	S4	C2	H8	109.607
S4	C2	H11	106.338	S5	C2	H8	109.607
S5	C2	H11	106.338	S5	C3	S6	116.486
S5	C3	H9	109.607	S5	C3	H12	106.338
S6	C1	H7	109.607	S6	C1	H10	106.338
S6	C3	H9	109.607	S6	C3	H12	106.338
H7	C1	H10	108.080	H8	C2	H11	108.080
H9	C3	H12	108.080

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

using model chemistry: B2PLYP/6-311G**

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	-0.511
2	C	-0.511
3	C	-0.511
4	S	0.157
5	S	0.157
6	S	0.157
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.185
11	H	0.185
12	H	0.185

	x	y	z
x	13.818	0.000	0.000
y	0.000	13.818	-0.000
z	0.000	-0.000	8.765

<r²>	276.626
(<r²>)^1/2	16.632

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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