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	hartrees
Energy at 0K	-1311.992993
Energy at 298.15K	-1312.000841
HF Energy	-1311.992993
Nuclear repulsion energy	451.868886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3030	0.87
2	A₁	3066	2942	38.73
3	A₁	1429	1371	15.24
4	A₁	926	888	15.84
5	A₁	668	641	4.57
6	A₁	400	384	0.00
7	A₁	292	281	2.08
8	A₂	1201	1153	0.00
9	A₂	1118	1073	0.00
10	A₂	760	729	0.00
11	E	3159	3032	0.07
11	E	3159	3032	0.07
12	E	3072	2948	3.92
12	E	3072	2948	3.92
13	E	1414	1357	5.52
13	E	1414	1357	5.52
14	E	1261	1210	12.92
14	E	1261	1210	12.92
15	E	1203	1154	14.01
15	E	1203	1154	14.01
16	E	797	764	1.58
16	E	797	764	1.58
17	E	752	722	32.91
17	E	752	722	32.91
18	E	678	650	1.69
18	E	678	650	1.68
19	E	278	267	1.64
19	E	278	267	1.64
20	E	181	174	0.00
20	E	181	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.584	0.404
C2	1.372	-0.792	0.404
C3	-1.372	-0.792	0.404
S4	1.543	0.891	-0.253
S5	0.000	-1.782	-0.253
S6	-1.543	0.891	-0.253
H7	0.000	1.508	1.494
H8	1.306	-0.754	1.494
H9	-1.306	-0.754	1.494
H10	0.000	2.640	0.138
H11	2.287	-1.320	0.138
H12	-2.287	-1.320	0.138

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7434	2.7434	1.8147	3.4292	1.8147	1.0930	2.8913	2.8913	1.0895	3.7059	3.7059
C2	2.7434		2.7434	1.8147	1.8147	3.4292	2.8913	1.0930	2.8913	3.7059	1.0895	3.7059
C3	2.7434	2.7434		3.4292	1.8147	1.8147	2.8913	2.8913	1.0930	3.7059	3.7059	1.0895
S4	1.8147	1.8147	3.4292		3.0860	3.0860	2.4116	2.4116	3.7251	2.3654	2.3654	4.4395
S5	3.4292	1.8147	1.8147	3.0860		3.0860	3.7251	2.4116	2.4116	4.4395	2.3654	2.3654
S6	1.8147	3.4292	1.8147	3.0860	3.0860		2.4116	3.7251	2.4116	2.3654	4.4395	2.3654
H7	1.0930	2.8913	2.8913	2.4116	3.7251	2.4116		2.6118	2.6118	1.7669	3.8816	3.8816
H8	2.8913	1.0930	2.8913	2.4116	2.4116	3.7251	2.6118		2.6118	3.8816	1.7669	3.8816
H9	2.8913	2.8913	1.0930	3.7251	2.4116	2.4116	2.6118	2.6118		3.8816	3.8816	1.7669
H10	1.0895	3.7059	3.7059	2.3654	4.4395	2.3654	1.7669	3.8816	3.8816		4.5734	4.5734
H11	3.7059	1.0895	3.7059	2.3654	2.3654	4.4395	3.8816	1.7669	3.8816	4.5734		4.5734
H12	3.7059	3.7059	1.0895	4.4395	2.3654	2.3654	3.8816	3.8816	1.7669	4.5734	4.5734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.201	C1	S6	C3	98.201
C2	S5	C3	98.201	S4	C1	S6	116.483
S4	C1	H7	109.560	S4	C1	H10	106.377
S4	C2	S5	116.483	S4	C2	H8	109.560
S4	C2	H11	106.377	S5	C2	H8	109.560
S5	C2	H11	106.377	S5	C3	S6	116.483
S5	C3	H9	109.560	S5	C3	H12	106.377
S6	C1	H7	109.560	S6	C1	H10	106.377
S6	C3	H9	109.560	S6	C3	H12	106.377
H7	C1	H10	108.108	H8	C2	H11	108.108
H9	C3	H12	108.108

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

using model chemistry: PBE1PBE/TZVP

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	-0.397
2	C	-0.397
3	C	-0.397
4	S	0.038
5	S	0.038
6	S	0.038
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.189
11	H	0.189
12	H	0.189

	x	y	z
x	13.933	0.000	0.000
y	0.000	13.934	-0.000
z	0.000	-0.000	9.192

<r²>	274.498
(<r²>)^1/2	16.568

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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