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	hartrees
Energy at 0K	-1311.799101
Energy at 298.15K	-1311.806653
HF Energy	-1311.799101
Nuclear repulsion energy	449.589893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3041	0.89
2	A₁	2974	2944	30.87
3	A₁	1375	1360	11.48
4	A₁	884	874	9.42
5	A₁	640	634	3.32
6	A₁	381	377	0.02
7	A₁	279	276	1.90
8	A₂	1128	1116	0.00
9	A₂	1061	1050	0.00
10	A₂	697	690	0.00
11	E	3074	3043	0.22
11	E	3074	3043	0.22
12	E	2982	2951	3.95
12	E	2982	2951	3.96
13	E	1360	1346	2.82
13	E	1360	1346	2.82
14	E	1190	1177	15.41
14	E	1190	1177	15.42
15	E	1143	1132	17.45
15	E	1143	1132	17.45
16	E	760	752	0.07
16	E	760	752	0.07
17	E	707	700	36.88
17	E	707	700	36.88
18	E	648	641	4.17
18	E	648	641	4.16
19	E	268	265	2.58
19	E	268	265	2.58
20	E	173	172	0.03
20	E	173	172	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.593	0.405
C2	1.380	-0.797	0.405
C3	-1.380	-0.797	0.405
S4	1.550	0.895	-0.254
S5	0.000	-1.790	-0.254
S6	-1.550	0.895	-0.254
H7	0.000	1.516	1.506
H8	1.313	-0.758	1.506
H9	-1.313	-0.758	1.506
H10	0.000	2.658	0.131
H11	2.301	-1.329	0.131
H12	-2.301	-1.329	0.131

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7592	2.7592	1.8234	3.4463	1.8234	1.1033	2.9094	2.9094	1.0993	3.7295	3.7295
C2	2.7592		2.7592	1.8234	1.8234	3.4463	2.9094	1.1033	2.9094	3.7295	1.0993	3.7295
C3	2.7592	2.7592		3.4463	1.8234	1.8234	2.9094	2.9094	1.1033	3.7295	3.7295	1.0993
S4	1.8234	1.8234	3.4463		3.0995	3.0995	2.4264	2.4264	3.7455	2.3786	2.3786	4.4637
S5	3.4463	1.8234	1.8234	3.0995		3.0995	3.7455	2.4264	2.4264	4.4637	2.3786	2.3786
S6	1.8234	3.4463	1.8234	3.0995	3.0995		2.4264	3.7455	2.4264	2.3786	4.4637	2.3786
H7	1.1033	2.9094	2.9094	2.4264	3.7455	2.4264		2.6266	2.6266	1.7869	3.9094	3.9094
H8	2.9094	1.1033	2.9094	2.4264	2.4264	3.7455	2.6266		2.6266	3.9094	1.7869	3.9094
H9	2.9094	2.9094	1.1033	3.7455	2.4264	2.4264	2.6266	2.6266		3.9094	3.9094	1.7869
H10	1.0993	3.7295	3.7295	2.3786	4.4637	2.3786	1.7869	3.9094	3.9094		4.6030	4.6030
H11	3.7295	1.0993	3.7295	2.3786	2.3786	4.4637	3.9094	1.7869	3.9094	4.6030		4.6030
H12	3.7295	3.7295	1.0993	4.4637	2.3786	2.3786	3.9094	3.9094	1.7869	4.6030	4.6030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.332	C1	S6	C3	98.332
C2	S5	C3	98.332	S4	C1	S6	116.411
S4	C1	H7	109.539	S4	C1	H10	106.288
S4	C2	S5	116.411	S4	C2	H8	109.539
S4	C2	H11	106.288	S5	C2	H8	109.539
S5	C2	H11	106.288	S5	C3	S6	116.411
S5	C3	H9	109.539	S5	C3	H12	106.288
S6	C1	H7	109.539	S6	C1	H10	106.288
S6	C3	H9	109.539	S6	C3	H12	106.288
H7	C1	H10	108.436	H8	C2	H11	108.436
H9	C3	H12	108.436

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.246
2	C	-0.246
3	C	-0.246
4	S	-0.089
5	S	-0.089
6	S	-0.089
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.176
11	H	0.176
12	H	0.176

	x	y	z
x	14.247	0.000	0.000
y	0.000	14.248	-0.000
z	0.000	-0.000	9.375

<r²>	276.400
(<r²>)^1/2	16.625

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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