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	hartrees
Energy at 0K	-1312.405760
Energy at 298.15K	-1312.413679
HF Energy	-1312.405760
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3180	1.00
2	A₁	3082	3082	37.75
3	A₁	1459	1459	17.72
4	A₁	937	937	15.95
5	A₁	671	671	5.32
6	A₁	412	412	0.03
7	A₁	301	301	2.33
8	A₂	1226	1226	0.00
9	A₂	1141	1141	0.00
10	A₂	773	773	0.00
11	E	3182	3182	0.00
11	E	3182	3182	0.00
12	E	3089	3089	3.73
12	E	3089	3089	3.74
13	E	1442	1442	7.22
13	E	1442	1442	7.15
14	E	1283	1283	12.92
14	E	1283	1283	12.92
15	E	1223	1223	22.11
15	E	1223	1223	22.06
16	E	812	812	0.38
16	E	812	812	0.39
17	E	759	759	28.66
17	E	759	759	28.70
18	E	679	679	1.51
18	E	679	679	1.50
19	E	291	291	1.38
19	E	291	291	1.37
20	E	185	185	0.00
20	E	185	185	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.588	0.403
C2	1.376	-0.794	0.403
C3	-1.376	-0.794	0.403
S4	1.544	0.892	-0.253
S5	0.000	-1.783	-0.253
S6	-1.544	0.892	-0.253
H7	0.000	1.514	1.495
H8	1.311	-0.757	1.495
H9	-1.311	-0.757	1.495
H10	0.000	2.647	0.138
H11	2.292	-1.323	0.138
H12	-2.292	-1.323	0.138

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7511	2.7511	1.8168	3.4348	1.8168	1.0948	2.9007	2.9007	1.0911	3.7151	3.7151
C2	2.7511		2.7511	1.8168	1.8168	3.4348	2.9007	1.0948	2.9007	3.7151	1.0911	3.7151
C3	2.7511	2.7511		3.4348	1.8168	1.8168	2.9007	2.9007	1.0948	3.7151	3.7151	1.0911
S4	1.8168	1.8168	3.4348		3.0886	3.0886	2.4144	2.4144	3.7323	2.3702	2.3702	4.4471
S5	3.4348	1.8168	1.8168	3.0886		3.0886	3.7323	2.4144	2.4144	4.4471	2.3702	2.3702
S6	1.8168	3.4348	1.8168	3.0886	3.0886		2.4144	3.7323	2.4144	2.3702	4.4471	2.3702
H7	1.0948	2.9007	2.9007	2.4144	3.7323	2.4144		2.6229	2.6229	1.7678	3.8922	3.8922
H8	2.9007	1.0948	2.9007	2.4144	2.4144	3.7323	2.6229		2.6229	3.8922	1.7678	3.8922
H9	2.9007	2.9007	1.0948	3.7323	2.4144	2.4144	2.6229	2.6229		3.8922	3.8922	1.7678
H10	1.0911	3.7151	3.7151	2.3702	4.4471	2.3702	1.7678	3.8922	3.8922		4.5842	4.5842
H11	3.7151	1.0911	3.7151	2.3702	2.3702	4.4471	3.8922	1.7678	3.8922	4.5842		4.5842
H12	3.7151	3.7151	1.0911	4.4471	2.3702	2.3702	3.8922	3.8922	1.7678	4.5842	4.5842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.424	C1	S6	C3	98.424
C2	S5	C3	98.424	S4	C1	S6	116.430
S4	C1	H7	109.532	S4	C1	H10	106.513
S4	C2	S5	116.430	S4	C2	H8	109.532
S4	C2	H11	106.513	S5	C2	H8	109.532
S5	C2	H11	106.513	S5	C3	S6	116.430
S5	C3	H9	109.532	S5	C3	H12	106.513
S6	C1	H7	109.532	S6	C1	H10	106.513
S6	C3	H9	109.532	S6	C3	H12	106.513
H7	C1	H10	107.942	H8	C2	H11	107.942
H9	C3	H12	107.942

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

using model chemistry: wB97X-D/6-31G**

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	-0.533
2	C	-0.533
3	C	-0.533
4	S	0.156
5	S	0.156
6	S	0.156
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.201
11	H	0.201
12	H	0.201

	x	y	z
x	12.731	0.000	0.000
y	0.000	12.740	-0.004
z	0.000	-0.004	8.392

<r²>	274.921
(<r²>)^1/2	16.581

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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