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	hartrees
Energy at 0K	-1297.935913
Energy at 298.15K	-1297.943850
HF Energy	-1297.935913
Nuclear repulsion energy	451.472648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3502	1.90
2	A₁	3365	3365	13.45
3	A₁	1659	1659	5.03
4	A₁	1022	1022	11.19
5	A₁	763	763	4.68
6	A₁	446	446	1.11
7	A₁	318	318	2.06
8	A₂	1366	1366	0.00
9	A₂	1283	1283	0.00
10	A₂	924	924	0.00
11	E	3501	3501	0.82
11	E	3501	3501	0.80
12	E	3369	3369	1.23
12	E	3369	3369	1.24
13	E	1653	1653	0.02
13	E	1653	1653	0.03
14	E	1432	1432	17.55
14	E	1432	1432	17.43
15	E	1347	1347	11.47
15	E	1347	1347	11.53
16	E	931	931	6.10
16	E	931	931	6.12
17	E	884	884	7.19
17	E	884	884	7.17
18	E	779	779	0.02
18	E	779	779	0.02
19	E	311	311	0.19
19	E	311	311	0.20
20	E	189	189	0.05
20	E	189	189	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.564	0.415
C2	1.355	-0.782	0.415
C3	-1.355	-0.782	0.415
S4	1.548	0.894	-0.263
S5	0.000	-1.788	-0.263
S6	-1.548	0.894	-0.263
H7	0.000	1.447	1.510
H8	1.253	-0.723	1.510
H9	-1.253	-0.723	1.510
H10	0.000	2.641	0.205
H11	2.287	-1.321	0.205
H12	-2.287	-1.321	0.205

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7093	2.7093	1.8179	3.4195	1.8179	1.1017	2.8290	2.8290	1.0974	3.6877	3.6877
C2	2.7093		2.7093	1.8179	1.8179	3.4195	2.8290	1.1017	2.8290	3.6877	1.0974	3.6877
C3	2.7093	2.7093		3.4195	1.8179	1.8179	2.8290	2.8290	1.1017	3.6877	3.6877	1.0974
S4	1.8179	1.8179	3.4195		3.0961	3.0961	2.4177	2.4177	3.6884	2.3810	2.3810	4.4535
S5	3.4195	1.8179	1.8179	3.0961		3.0961	3.6884	2.4177	2.4177	4.4535	2.3810	2.3810
S6	1.8179	3.4195	1.8179	3.0961	3.0961		2.4177	3.6884	2.4177	2.3810	4.4535	2.3810
H7	1.1017	2.8290	2.8290	2.4177	3.6884	2.4177		2.5060	2.5060	1.7694	3.8205	3.8205
H8	2.8290	1.1017	2.8290	2.4177	2.4177	3.6884	2.5060		2.5060	3.8205	1.7694	3.8205
H9	2.8290	2.8290	1.1017	3.6884	2.4177	2.4177	2.5060	2.5060		3.8205	3.8205	1.7694
H10	1.0974	3.6877	3.6877	2.3810	4.4535	2.3810	1.7694	3.8205	3.8205		4.5750	4.5750
H11	3.6877	1.0974	3.6877	2.3810	2.3810	4.4535	3.8205	1.7694	3.8205	4.5750		4.5750
H12	3.6877	3.6877	1.0974	4.4535	2.3810	2.3810	3.8205	3.8205	1.7694	4.5750	4.5750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	96.348	C1	S6	C3	96.348
C2	S5	C3	96.348	S4	C1	S6	116.762
S4	C1	H7	109.342	S4	C1	H10	106.901
S4	C2	S5	116.762	S4	C2	H8	109.342
S4	C2	H11	106.901	S5	C2	H8	109.342
S5	C2	H11	106.901	S5	C3	S6	116.762
S5	C3	H9	109.342	S5	C3	H12	106.901
S6	C1	H7	109.342	S6	C1	H10	106.901
S6	C3	H9	109.342	S6	C3	H12	106.901
H7	C1	H10	107.142	H8	C2	H11	107.142
H9	C3	H12	107.142

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

using model chemistry: M06-2X/STO-3G

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	-0.307
2	C	-0.307
3	C	-0.307
4	S	0.155
5	S	0.155
6	S	0.155
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.082
11	H	0.082
12	H	0.082

	x	y	z
x	6.786	0.000	0.000
y	0.000	6.790	0.001
z	0.000	0.001	3.286

<r²>	270.591
(<r²>)^1/2	16.450

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

using model chemistry: M06-2X/STO-3G

States and conformations

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