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	hartrees
Energy at 0K	-1312.311362
Energy at 298.15K	-1312.318746
HF Energy	-1312.311362
Nuclear repulsion energy	435.272524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3152	3.56
2	A₁	3041	3041	54.69
3	A₁	1452	1452	16.70
4	A₁	912	912	17.31
5	A₁	592	592	5.68
6	A₁	377	377	0.00
7	A₁	278	278	2.19
8	A₂	1199	1199	0.00
9	A₂	1111	1111	0.00
10	A₂	605	605	0.00
11	E	3153	3153	0.26
11	E	3153	3153	0.26
12	E	3046	3046	6.47
12	E	3046	3046	6.47
13	E	1433	1433	4.34
13	E	1433	1433	4.34
14	E	1249	1249	20.08
14	E	1249	1249	20.08
15	E	1186	1186	16.98
15	E	1186	1186	16.98
16	E	802	802	0.04
16	E	802	802	0.04
17	E	640	640	57.24
17	E	640	640	57.25
18	E	592	592	6.45
18	E	592	592	6.44
19	E	263	263	2.29
19	E	263	263	2.29
20	E	169	169	0.01
20	E	169	169	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.641	0.437
C2	1.421	-0.820	0.437
C3	-1.421	-0.820	0.437
S4	1.606	0.927	-0.271
S5	0.000	-1.855	-0.271
S6	-1.606	0.927	-0.271
H7	0.000	1.505	1.525
H8	1.303	-0.752	1.525
H9	-1.303	-0.752	1.525
H10	0.000	2.706	0.191
H11	2.343	-1.353	0.191
H12	-2.343	-1.353	0.191

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8422	2.8422	1.8947	3.5666	1.8947	1.0969	2.9342	2.9342	1.0930	3.8099	3.8099
C2	2.8422		2.8422	1.8947	1.8947	3.5666	2.9342	1.0969	2.9342	3.8099	1.0930	3.8099
C3	2.8422	2.8422		3.5666	1.8947	1.8947	2.9342	2.9342	1.0969	3.8099	3.8099	1.0930
S4	1.8947	1.8947	3.5666		3.2126	3.2126	2.4777	2.4777	3.8093	2.4406	2.4406	4.5840
S5	3.5666	1.8947	1.8947	3.2126		3.2126	3.8093	2.4777	2.4777	4.5840	2.4406	2.4406
S6	1.8947	3.5666	1.8947	3.2126	3.2126		2.4777	3.8093	2.4777	2.4406	4.5840	2.4406
H7	1.0969	2.9342	2.9342	2.4777	3.8093	2.4777		2.6059	2.6059	1.7955	3.9290	3.9290
H8	2.9342	1.0969	2.9342	2.4777	2.4777	3.8093	2.6059		2.6059	3.9290	1.7955	3.9290
H9	2.9342	2.9342	1.0969	3.8093	2.4777	2.4777	2.6059	2.6059		3.9290	3.9290	1.7955
H10	1.0930	3.8099	3.8099	2.4406	4.5840	2.4406	1.7955	3.9290	3.9290		4.6867	4.6867
H11	3.8099	1.0930	3.8099	2.4406	2.4406	4.5840	3.9290	1.7955	3.9290	4.6867		4.6867
H12	3.8099	3.8099	1.0930	4.5840	2.4406	2.4406	3.9290	3.9290	1.7955	4.6867	4.6867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.182	C1	S6	C3	97.182
C2	S5	C3	97.182	S4	C1	S6	115.937
S4	C1	H7	108.890	S4	C1	H10	106.433
S4	C2	S5	115.937	S4	C2	H8	108.890
S4	C2	H11	106.433	S5	C2	H8	108.890
S5	C2	H11	106.433	S5	C3	S6	115.937
S5	C3	H9	108.890	S5	C3	H12	106.433
S6	C1	H7	108.890	S6	C1	H10	106.433
S6	C3	H9	108.890	S6	C3	H12	106.433
H7	C1	H10	110.146	H8	C2	H11	110.146
H9	C3	H12	110.146

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

using model chemistry: B97D3/6-31G

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	-0.685
2	C	-0.685
3	C	-0.685
4	S	0.257
5	S	0.257
6	S	0.257
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.225
11	H	0.225
12	H	0.225

	x	y	z
x	13.788	0.000	0.000
y	0.000	13.790	-0.000
z	0.000	-0.000	8.168

<r²>	293.111
(<r²>)^1/2	17.120

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

using model chemistry: B97D3/6-31G

States and conformations

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