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	hartrees
Energy at 0K	-1312.438681
Energy at 298.15K	-1312.446553
HF Energy	-1312.438681
Nuclear repulsion energy	452.240756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3161	1.04
2	A₁	3081	3081	38.11
3	A₁	1459	1459	18.89
4	A₁	933	933	24.75
5	A₁	674	674	2.53
6	A₁	403	403	0.17
7	A₁	300	300	1.37
8	A₂	1228	1228	0.00
9	A₂	1150	1150	0.00
10	A₂	771	771	0.00
11	E	3163	3163	0.31
11	E	3163	3163	0.33
12	E	3087	3087	2.92
12	E	3087	3087	2.98
13	E	1440	1440	6.33
13	E	1440	1440	6.28
14	E	1288	1288	15.18
14	E	1288	1288	15.35
15	E	1234	1234	18.94
15	E	1234	1234	18.96
16	E	806	806	1.27
16	E	806	806	1.28
17	E	760	760	33.00
17	E	760	760	33.25
18	E	681	681	2.22
18	E	681	681	2.22
19	E	281	281	1.27
19	E	281	281	1.28
20	E	177	177	0.00
20	E	177	177	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.579	0.408
C2	1.367	-0.789	0.408
C3	-1.367	-0.789	0.408
S4	1.541	0.890	-0.257
S5	0.000	-1.780	-0.257
S6	-1.541	0.890	-0.257
H7	0.000	1.491	1.497
H8	1.291	-0.745	1.497
H9	-1.291	-0.745	1.497
H10	0.000	2.638	0.156
H11	2.285	-1.319	0.156
H12	-2.285	-1.319	0.156

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7348	2.7348	1.8146	3.4240	1.8146	1.0924	2.8733	2.8733	1.0886	3.6987	3.6987
C2	2.7348		2.7348	1.8146	1.8146	3.4240	2.8733	1.0924	2.8733	3.6987	1.0886	3.6987
C3	2.7348	2.7348		3.4240	1.8146	1.8146	2.8733	2.8733	1.0924	3.6987	3.6987	1.0886
S4	1.8146	1.8146	3.4240		3.0829	3.0829	2.4111	2.4111	3.7114	2.3668	2.3668	4.4371
S5	3.4240	1.8146	1.8146	3.0829		3.0829	3.7114	2.4111	2.4111	4.4371	2.3668	2.3668
S6	1.8146	3.4240	1.8146	3.0829	3.0829		2.4111	3.7114	2.4111	2.3668	4.4371	2.3668
H7	1.0924	2.8733	2.8733	2.4111	3.7114	2.4111		2.5824	2.5824	1.7647	3.8618	3.8618
H8	2.8733	1.0924	2.8733	2.4111	2.4111	3.7114	2.5824		2.5824	3.8618	1.7647	3.8618
H9	2.8733	2.8733	1.0924	3.7114	2.4111	2.4111	2.5824	2.5824		3.8618	3.8618	1.7647
H10	1.0886	3.6987	3.6987	2.3668	4.4371	2.3668	1.7647	3.8618	3.8618		4.5691	4.5691
H11	3.6987	1.0886	3.6987	2.3668	2.3668	4.4371	3.8618	1.7647	3.8618	4.5691		4.5691
H12	3.6987	3.6987	1.0886	4.4371	2.3668	2.3668	3.8618	3.8618	1.7647	4.5691	4.5691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.797	C1	S6	C3	97.797
C2	S5	C3	97.797	S4	C1	S6	116.302
S4	C1	H7	109.552	S4	C1	H10	106.527
S4	C2	S5	116.302	S4	C2	H8	109.552
S4	C2	H11	106.527	S5	C2	H8	109.552
S5	C2	H11	106.527	S5	C3	S6	116.302
S5	C3	H9	109.552	S5	C3	H12	106.527
S6	C1	H7	109.552	S6	C1	H10	106.527
S6	C3	H9	109.552	S6	C3	H12	106.527
H7	C1	H10	108.015	H8	C2	H11	108.015
H9	C3	H12	108.015

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

using model chemistry: M06-2X/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	-0.795
2	C	-0.795
3	C	-0.795
4	S	0.219
5	S	0.219
6	S	0.219
7	H	0.277
8	H	0.277
9	H	0.277
10	H	0.299
11	H	0.299
12	H	0.299

	x	y	z
x	13.758	0.000	0.000
y	0.000	13.747	-0.005
z	0.000	-0.005	8.714

<r²>	274.584
(<r²>)^1/2	16.571

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

using model chemistry: M06-2X/6-311G*

States and conformations

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