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	hartrees
Energy at 0K	-1312.333439
Energy at 298.15K	-1312.341291
HF Energy	-1312.333439
Nuclear repulsion energy	451.794642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3013	0.98
2	A₁	3077	2930	34.97
3	A₁	1443	1374	16.18
4	A₁	927	882	13.64
5	A₁	675	642	3.73
6	A₁	404	385	0.01
7	A₁	296	282	1.43
8	A₂	1210	1152	0.01
9	A₂	1130	1076	0.00
10	A₂	782	745	0.00
11	E	3167	3015	0.28
11	E	3167	3015	0.30
12	E	3086	2938	3.53
12	E	3086	2938	3.42
13	E	1425	1357	6.03
13	E	1425	1357	5.97
14	E	1269	1208	16.19
14	E	1269	1208	16.38
15	E	1211	1153	18.52
15	E	1211	1153	18.54
16	E	804	766	2.43
16	E	804	766	2.44
17	E	766	729	27.16
17	E	765	729	27.49
18	E	684	651	1.22
18	E	684	651	1.22
19	E	280	267	1.35
19	E	280	267	1.37
20	E	174	165	0.00
20	E	173	165	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.583	0.407
C2	1.371	-0.791	0.407
C3	-1.371	-0.791	0.407
S4	1.542	0.890	-0.256
S5	0.000	-1.781	-0.256
S6	-1.542	0.890	-0.256
H7	0.000	1.497	1.499
H8	1.297	-0.749	1.499
H9	-1.297	-0.749	1.499
H10	0.000	2.643	0.151
H11	2.289	-1.322	0.151
H12	-2.289	-1.322	0.151

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7412	2.7412	1.8158	3.4282	1.8158	1.0954	2.8825	2.8825	1.0912	3.7069	3.7069
C2	2.7412		2.7412	1.8158	1.8158	3.4282	2.8825	1.0954	2.8825	3.7069	1.0912	3.7069
C3	2.7412	2.7412		3.4282	1.8158	1.8158	2.8825	2.8825	1.0954	3.7069	3.7069	1.0912
S4	1.8158	1.8158	3.4282		3.0847	3.0847	2.4138	2.4138	3.7184	2.3700	2.3700	4.4430
S5	3.4282	1.8158	1.8158	3.0847		3.0847	3.7184	2.4138	2.4138	4.4430	2.3700	2.3700
S6	1.8158	3.4282	1.8158	3.0847	3.0847		2.4138	3.7184	2.4138	2.3700	4.4430	2.3700
H7	1.0954	2.8825	2.8825	2.4138	3.7184	2.4138		2.5934	2.5934	1.7694	3.8736	3.8736
H8	2.8825	1.0954	2.8825	2.4138	2.4138	3.7184	2.5934		2.5934	3.8736	1.7694	3.8736
H9	2.8825	2.8825	1.0954	3.7184	2.4138	2.4138	2.5934	2.5934		3.8736	3.8736	1.7694
H10	1.0912	3.7069	3.7069	2.3700	4.4430	2.3700	1.7694	3.8736	3.8736		4.5785	4.5785
H11	3.7069	1.0912	3.7069	2.3700	2.3700	4.4430	3.8736	1.7694	3.8736	4.5785		4.5785
H12	3.7069	3.7069	1.0912	4.4430	2.3700	2.3700	3.8736	3.8736	1.7694	4.5785	4.5785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.018	C1	S6	C3	98.018
C2	S5	C3	98.018	S4	C1	S6	116.295
S4	C1	H7	109.523	S4	C1	H10	106.555
S4	C2	S5	116.295	S4	C2	H8	109.523
S4	C2	H11	106.555	S5	C2	H8	109.523
S5	C2	H11	106.555	S5	C3	S6	116.295
S5	C3	H9	109.523	S5	C3	H12	106.555
S6	C1	H7	109.523	S6	C1	H10	106.555
S6	C3	H9	109.523	S6	C3	H12	106.555
H7	C1	H10	108.032	H8	C2	H11	108.032
H9	C3	H12	108.032

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

using model chemistry: M06-2X/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	-0.653
2	C	-0.653
3	C	-0.653
4	S	0.206
5	S	0.206
6	S	0.206
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.228
11	H	0.228
12	H	0.228

	x	y	z
x	14.595	0.000	0.000
y	0.000	14.578	0.002
z	0.000	0.002	10.488

<r²>	274.891
(<r²>)^1/2	16.580

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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