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	hartrees
Energy at 0K	-1309.456761
Energy at 298.15K	-1309.464769
HF Energy	-1309.456761
Nuclear repulsion energy	442.515332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3043	9.35
2	A₁	3290	2962	65.16
3	A₁	1598	1439	14.70
4	A₁	1023	921	22.63
5	A₁	659	593	10.60
6	A₁	430	387	0.14
7	A₁	284	256	4.90
8	A₂	1359	1223	0.00
9	A₂	1252	1127	0.00
10	A₂	786	708	0.00
11	E	3381	3044	0.01
11	E	3381	3044	0.01
12	E	3292	2965	14.21
12	E	3292	2965	14.21
13	E	1582	1424	2.90
13	E	1582	1424	2.90
14	E	1409	1269	15.09
14	E	1409	1269	15.09
15	E	1337	1203	17.48
15	E	1337	1203	17.48
16	E	897	808	0.62
16	E	897	808	0.62
17	E	768	691	34.42
17	E	768	691	34.42
18	E	666	600	0.15
18	E	666	600	0.15
19	E	298	268	1.08
19	E	298	268	1.08
20	E	174	156	0.00
20	E	174	156	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.640	0.411
C2	1.420	-0.820	0.411
C3	-1.420	-0.820	0.411
S4	1.574	0.909	-0.255
S5	0.000	-1.818	-0.255
S6	-1.574	0.909	-0.255
H7	0.000	1.571	1.486
H8	1.360	-0.785	1.486
H9	-1.360	-0.785	1.486
H10	0.000	2.676	0.122
H11	2.318	-1.338	0.122
H12	-2.318	-1.338	0.122

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8405	2.8405	1.8591	3.5213	1.8591	1.0768	2.9811	2.9811	1.0759	3.7847	3.7847
C2	2.8405		2.8405	1.8591	1.8591	3.5213	2.9811	1.0768	2.9811	3.7847	1.0759	3.7847
C3	2.8405	2.8405		3.5213	1.8591	1.8591	2.9811	2.9811	1.0768	3.7847	3.7847	1.0759
S4	1.8591	1.8591	3.5213		3.1486	3.1486	2.4384	2.4384	3.8094	2.3965	2.3965	4.5097
S5	3.5213	1.8591	1.8591	3.1486		3.1486	3.8094	2.4384	2.4384	4.5097	2.3965	2.3965
S6	1.8591	3.5213	1.8591	3.1486	3.1486		2.4384	3.8094	2.4384	2.3965	4.5097	2.3965
H7	1.0768	2.9811	2.9811	2.4384	3.8094	2.4384		2.7205	2.7205	1.7559	3.9615	3.9615
H8	2.9811	1.0768	2.9811	2.4384	2.4384	3.8094	2.7205		2.7205	3.9615	1.7559	3.9615
H9	2.9811	2.9811	1.0768	3.8094	2.4384	2.4384	2.7205	2.7205		3.9615	3.9615	1.7559
H10	1.0759	3.7847	3.7847	2.3965	4.5097	2.3965	1.7559	3.9615	3.9615		4.6352	4.6352
H11	3.7847	1.0759	3.7847	2.3965	2.3965	4.5097	3.9615	1.7559	3.9615	4.6352		4.6352
H12	3.7847	3.7847	1.0759	4.5097	2.3965	2.3965	3.9615	3.9615	1.7559	4.6352	4.6352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	99.624	C1	S6	C3	99.624
C2	S5	C3	99.624	S4	C1	S6	115.729
S4	C1	H7	109.402	S4	C1	H10	106.394
S4	C2	S5	115.729	S4	C2	H8	109.402
S4	C2	H11	106.394	S5	C2	H8	109.402
S5	C2	H11	106.394	S5	C3	S6	115.729
S5	C3	H9	109.402	S5	C3	H12	106.394
S6	C1	H7	109.402	S6	C1	H10	106.394
S6	C3	H9	109.402	S6	C3	H12	106.394
H7	C1	H10	109.306	H8	C2	H11	109.306
H9	C3	H12	109.306

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

using model chemistry: HF/SDD

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	-0.767
2	C	-0.767
3	C	-0.767
4	S	0.223
5	S	0.223
6	S	0.223
7	H	0.260
8	H	0.260
9	H	0.260
10	H	0.284
11	H	0.284
12	H	0.284

<r²>	286.703
(<r²>)^1/2	16.932

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

using model chemistry: HF/SDD

States and conformations

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