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	hartrees
Energy at 0K	-1312.489991
Energy at 298.15K	-1312.497855
HF Energy	-1312.489991
Nuclear repulsion energy	451.834483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3021	0.72
2	A₁	3079	2930	34.32
3	A₁	1444	1374	15.68
4	A₁	934	889	15.23
5	A₁	670	638	3.63
6	A₁	405	386	0.00
7	A₁	294	279	1.93
8	A₂	1216	1157	0.00
9	A₂	1127	1073	0.00
10	A₂	764	727	0.00
11	E	3176	3022	0.16
11	E	3176	3022	0.16
12	E	3085	2937	4.13
12	E	3085	2937	4.13
13	E	1426	1357	7.88
13	E	1426	1357	7.88
14	E	1273	1211	14.87
14	E	1273	1211	14.86
15	E	1214	1155	18.12
15	E	1214	1155	18.12
16	E	805	766	0.62
16	E	805	766	0.62
17	E	755	718	32.04
17	E	755	718	32.04
18	E	679	647	1.98
18	E	679	647	1.98
19	E	283	270	1.67
19	E	283	269	1.67
20	E	182	173	0.00
20	E	182	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.587	0.401
C2	1.374	-0.794	0.401
C3	-1.374	-0.794	0.401
S4	1.542	0.890	-0.252
S5	0.000	-1.781	-0.252
S6	-1.542	0.890	-0.252
H7	0.000	1.525	1.494
H8	1.321	-0.763	1.494
H9	-1.321	-0.763	1.494
H10	0.000	2.643	0.127
H11	2.289	-1.322	0.127
H12	-2.289	-1.322	0.127

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7490	2.7490	1.8138	3.4306	1.8138	1.0946	2.9086	2.9086	1.0910	3.7116	3.7116
C2	2.7490		2.7490	1.8138	1.8138	3.4306	2.9086	1.0946	2.9086	3.7116	1.0910	3.7116
C3	2.7490	2.7490		3.4306	1.8138	1.8138	2.9086	2.9086	1.0946	3.7116	3.7116	1.0910
S4	1.8138	1.8138	3.4306		3.0844	3.0844	2.4143	2.4143	3.7385	2.3653	2.3653	4.4402
S5	3.4306	1.8138	1.8138	3.0844		3.0844	3.7385	2.4143	2.4143	4.4402	2.3653	2.3653
S6	1.8138	3.4306	1.8138	3.0844	3.0844		2.4143	3.7385	2.4143	2.3653	4.4402	2.3653
H7	1.0946	2.9086	2.9086	2.4143	3.7385	2.4143		2.6416	2.6416	1.7656	3.9002	3.9002
H8	2.9086	1.0946	2.9086	2.4143	2.4143	3.7385	2.6416		2.6416	3.9002	1.7656	3.9002
H9	2.9086	2.9086	1.0946	3.7385	2.4143	2.4143	2.6416	2.6416		3.9002	3.9002	1.7656
H10	1.0910	3.7116	3.7116	2.3653	4.4402	2.3653	1.7656	3.9002	3.9002		4.5783	4.5783
H11	3.7116	1.0910	3.7116	2.3653	2.3653	4.4402	3.9002	1.7656	3.9002	4.5783		4.5783
H12	3.7116	3.7116	1.0910	4.4402	2.3653	2.3653	3.9002	3.9002	1.7656	4.5783	4.5783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.538	C1	S6	C3	98.538
C2	S5	C3	98.538	S4	C1	S6	116.475
S4	C1	H7	109.729	S4	C1	H10	106.355
S4	C2	S5	116.475	S4	C2	H8	109.729
S4	C2	H11	106.355	S5	C2	H8	109.729
S5	C2	H11	106.355	S5	C3	S6	116.475
S5	C3	H9	109.729	S5	C3	H12	106.355
S6	C1	H7	109.729	S6	C1	H10	106.355
S6	C3	H9	109.729	S6	C3	H12	106.355
H7	C1	H10	107.772	H8	C2	H11	107.772
H9	C3	H12	107.772

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.643
2	C	-0.643
3	C	-0.643
4	S	0.176
5	S	0.176
6	S	0.176
7	H	0.231
8	H	0.231
9	H	0.231
10	H	0.236
11	H	0.236
12	H	0.236

	x	y	z
x	14.481	0.000	0.000
y	0.000	14.481	-0.000
z	0.000	-0.000	10.332

<r²>	274.846
(<r²>)^1/2	16.578

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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