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	hartrees
Energy at 0K	-1312.441593
Energy at 298.15K	-1312.449455
HF Energy	-1312.441593
Nuclear repulsion energy	451.710762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2992	0.62
2	A₁	3079	2913	29.78
3	A₁	1442	1364	14.56
4	A₁	927	877	15.65
5	A₁	671	635	4.13
6	A₁	401	380	0.00
7	A₁	300	283	1.79
8	A₂	1209	1144	0.00
9	A₂	1131	1070	0.00
10	A₂	773	732	0.00
11	E	3164	2994	0.38
11	E	3164	2994	0.41
12	E	3086	2920	2.86
12	E	3086	2920	2.75
13	E	1425	1348	4.03
13	E	1425	1348	4.00
14	E	1268	1200	14.85
14	E	1268	1200	14.99
15	E	1211	1146	14.09
15	E	1211	1146	14.10
16	E	804	760	1.90
16	E	803	760	1.91
17	E	761	720	28.84
17	E	761	720	29.18
18	E	680	644	1.16
18	E	680	643	1.18
19	E	276	261	1.37
19	E	276	261	1.37
20	E	176	166	0.00
20	E	175	166	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.581	0.410
C2	1.369	-0.790	0.410
C3	-1.369	-0.790	0.410
S4	1.544	0.891	-0.258
S5	0.000	-1.782	-0.258
S6	-1.544	0.891	-0.258
H7	0.000	1.482	1.497
H8	1.283	-0.741	1.497
H9	-1.283	-0.741	1.497
H10	0.000	2.639	0.162
H11	2.286	-1.320	0.162
H12	-2.286	-1.320	0.162

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7381	2.7381	1.8177	3.4288	1.8177	1.0913	2.8667	2.8667	1.0874	3.7013	3.7013
C2	2.7381		2.7381	1.8177	1.8177	3.4288	2.8667	1.0913	2.8667	3.7013	1.0874	3.7013
C3	2.7381	2.7381		3.4288	1.8177	1.8177	2.8667	2.8667	1.0913	3.7013	3.7013	1.0874
S4	1.8177	1.8177	3.4288		3.0870	3.0870	2.4105	2.4105	3.7058	2.3696	2.3696	4.4416
S5	3.4288	1.8177	1.8177	3.0870		3.0870	3.7058	2.4105	2.4105	4.4416	2.3696	2.3696
S6	1.8177	3.4288	1.8177	3.0870	3.0870		2.4105	3.7058	2.4105	2.3696	4.4416	2.3696
H7	1.0913	2.8667	2.8667	2.4105	3.7058	2.4105		2.5664	2.5664	1.7672	3.8544	3.8544
H8	2.8667	1.0913	2.8667	2.4105	2.4105	3.7058	2.5664		2.5664	3.8544	1.7672	3.8544
H9	2.8667	2.8667	1.0913	3.7058	2.4105	2.4105	2.5664	2.5664		3.8544	3.8544	1.7672
H10	1.0874	3.7013	3.7013	2.3696	4.4416	2.3696	1.7672	3.8544	3.8544		4.5717	4.5717
H11	3.7013	1.0874	3.7013	2.3696	2.3696	4.4416	3.8544	1.7672	3.8544	4.5717		4.5717
H12	3.7013	3.7013	1.0874	4.4416	2.3696	2.3696	3.8544	3.8544	1.7672	4.5717	4.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.728	C1	S6	C3	97.728
C2	S5	C3	97.728	S4	C1	S6	116.236
S4	C1	H7	109.359	S4	C1	H10	106.586
S4	C2	S5	116.236	S4	C2	H8	109.359
S4	C2	H11	106.586	S5	C2	H8	109.358
S5	C2	H11	106.586	S5	C3	S6	116.236
S5	C3	H9	109.358	S5	C3	H12	106.586
S6	C1	H7	109.359	S6	C1	H10	106.586
S6	C3	H9	109.359	S6	C3	H12	106.586
H7	C1	H10	108.413	H8	C2	H11	108.413
H9	C3	H12	108.413

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

using model chemistry: M06-2X/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	-0.469
2	C	-0.469
3	C	-0.469
4	S	0.077
5	S	0.077
6	S	0.077
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.204
11	H	0.204
12	H	0.204

	x	y	z
x	13.987	0.000	0.000
y	0.000	13.975	-0.003
z	0.000	-0.003	9.213

<r²>	274.660
(<r²>)^1/2	16.573

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

using model chemistry: M06-2X/TZVP

States and conformations

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