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	hartrees
Energy at 0K	-1311.003426
Energy at 298.15K	-1311.011348
HF Energy	-1309.764654
Nuclear repulsion energy	456.286381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3001	0.09
2	A₁	3087	2937	23.35
3	A₁	1444	1373	13.22
4	A₁	914	869	9.69
5	A₁	681	648	2.07
6	A₁	398	378	0.00
7	A₁	300	286	1.02
8	A₂	1188	1130	0.00
9	A₂	1127	1072	0.00
10	A₂	796	757	0.00
11	E	3155	3002	0.20
11	E	3155	3002	0.20
12	E	3096	2945	2.08
12	E	3096	2945	2.08
13	E	1426	1357	3.36
13	E	1426	1357	3.36
14	E	1242	1182	10.86
14	E	1242	1182	10.86
15	E	1209	1150	14.80
15	E	1209	1150	14.80
16	E	796	758	8.56
16	E	796	758	8.56
17	E	770	732	17.40
17	E	770	732	17.40
18	E	694	660	1.09
18	E	694	660	1.09
19	E	278	265	1.40
19	E	278	265	1.40
20	E	185	176	0.04
20	E	185	176	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.562	0.410
C2	1.353	-0.781	0.410
C3	-1.353	-0.781	0.410
S4	1.526	0.881	-0.258
S5	0.000	-1.762	-0.258
S6	-1.526	0.881	-0.258
H7	0.000	1.455	1.492
H8	1.260	-0.728	1.492
H9	-1.260	-0.728	1.492
H10	0.000	2.621	0.170
H11	2.269	-1.310	0.170
H12	-2.269	-1.310	0.170

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7057	2.7057	1.7996	3.3908	1.7996	1.0877	2.8290	2.8290	1.0853	3.6686	3.6686
C2	2.7057		2.7057	1.7996	1.7996	3.3908	2.8290	1.0877	2.8290	3.6686	1.0853	3.6686
C3	2.7057	2.7057		3.3908	1.7996	1.7996	2.8290	2.8290	1.0877	3.6686	3.6686	1.0853
S4	1.7996	1.7996	3.3908		3.0524	3.0524	2.3920	2.3920	3.6627	2.3532	2.3532	4.4036
S5	3.3908	1.7996	1.7996	3.0524		3.0524	3.6627	2.3920	2.3920	4.4036	2.3532	2.3532
S6	1.7996	3.3908	1.7996	3.0524	3.0524		2.3920	3.6627	2.3920	2.3532	4.4036	2.3532
H7	1.0877	2.8290	2.8290	2.3920	3.6627	2.3920		2.5207	2.5207	1.7627	3.8142	3.8142
H8	2.8290	1.0877	2.8290	2.3920	2.3920	3.6627	2.5207		2.5207	3.8142	1.7627	3.8142
H9	2.8290	2.8290	1.0877	3.6627	2.3920	2.3920	2.5207	2.5207		3.8142	3.8142	1.7627
H10	1.0853	3.6686	3.6686	2.3532	4.4036	2.3532	1.7627	3.8142	3.8142		4.5389	4.5389
H11	3.6686	1.0853	3.6686	2.3532	2.3532	4.4036	3.8142	1.7627	3.8142	4.5389		4.5389
H12	3.6686	3.6686	1.0853	4.4036	2.3532	2.3532	3.8142	3.8142	1.7627	4.5389	4.5389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.483	C1	S6	C3	97.483
C2	S5	C3	97.483	S4	C1	S6	116.001
S4	C1	H7	109.390	S4	C1	H10	106.674
S4	C2	S5	116.001	S4	C2	H8	109.390
S4	C2	H11	106.674	S5	C2	H8	109.390
S5	C2	H11	106.674	S5	C3	S6	116.001
S5	C3	H9	109.390	S5	C3	H12	106.674
S6	C1	H7	109.390	S6	C1	H10	106.674
S6	C3	H9	109.390	S6	C3	H12	106.674
H7	C1	H10	108.423	H8	C2	H11	108.423
H9	C3	H12	108.423

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

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