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	hartrees
Energy at 0K	-1312.184615
Energy at 298.15K	-1312.192216
HF Energy	-1312.184615
Nuclear repulsion energy	439.214628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3075	1.06
2	A₁	3107	2975	38.60
3	A₁	1478	1416	21.77
4	A₁	936	896	21.58
5	A₁	624	598	5.97
6	A₁	389	373	0.09
7	A₁	269	257	2.91
8	A₂	1235	1183	0.00
9	A₂	1140	1092	0.00
10	A₂	691	662	0.00
11	E	3212	3076	0.30
11	E	3212	3076	0.30
12	E	3112	2981	3.53
12	E	3112	2981	3.54
13	E	1460	1398	8.72
13	E	1460	1398	8.72
14	E	1283	1229	13.22
14	E	1283	1229	13.22
15	E	1218	1166	20.90
15	E	1218	1166	20.90
16	E	818	784	0.02
16	E	818	784	0.02
17	E	700	671	45.23
17	E	700	671	45.23
18	E	630	604	2.19
18	E	630	604	2.19
19	E	271	259	1.85
19	E	271	259	1.85
20	E	167	160	0.01
20	E	167	160	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.633	0.425
C2	1.414	-0.816	0.425
C3	-1.414	-0.816	0.425
S4	1.590	0.918	-0.264
S5	0.000	-1.836	-0.264
S6	-1.590	0.918	-0.264
H7	0.000	1.533	1.513
H8	1.328	-0.766	1.513
H9	-1.328	-0.766	1.513
H10	0.000	2.690	0.159
H11	2.329	-1.345	0.159
H12	-2.329	-1.345	0.159

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8277	2.8277	1.8742	3.5362	1.8742	1.0932	2.9501	2.9501	1.0898	3.7895	3.7895
C2	2.8277		2.8277	1.8742	1.8742	3.5362	2.9501	1.0932	2.9501	3.7895	1.0898	3.7895
C3	2.8277	2.8277		3.5362	1.8742	1.8742	2.9501	2.9501	1.0932	3.7895	3.7895	1.0898
S4	1.8742	1.8742	3.5362		3.1800	3.1800	2.4626	2.4626	3.8088	2.4178	2.4178	4.5453
S5	3.5362	1.8742	1.8742	3.1800		3.1800	3.8088	2.4626	2.4626	4.5453	2.4178	2.4178
S6	1.8742	3.5362	1.8742	3.1800	3.1800		2.4626	3.8088	2.4626	2.4178	4.5453	2.4178
H7	1.0932	2.9501	2.9501	2.4626	3.8088	2.4626		2.6551	2.6551	1.7808	3.9421	3.9421
H8	2.9501	1.0932	2.9501	2.4626	2.4626	3.8088	2.6551		2.6551	3.9421	1.7808	3.9421
H9	2.9501	2.9501	1.0932	3.8088	2.4626	2.4626	2.6551	2.6551		3.9421	3.9421	1.7808
H10	1.0898	3.7895	3.7895	2.4178	4.5453	2.4178	1.7808	3.9421	3.9421		4.6585	4.6585
H11	3.7895	1.0898	3.7895	2.4178	2.4178	4.5453	3.9421	1.7808	3.9421	4.6585		4.6585
H12	3.7895	3.7895	1.0898	4.5453	2.4178	2.4178	3.9421	3.9421	1.7808	4.6585	4.6585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.941	C1	S6	C3	97.941
C2	S5	C3	97.941	S4	C1	S6	116.068
S4	C1	H7	109.331	S4	C1	H10	106.281
S4	C2	S5	116.068	S4	C2	H8	109.331
S4	C2	H11	106.281	S5	C2	H8	109.331
S5	C2	H11	106.280	S5	C3	S6	116.068
S5	C3	H9	109.331	S5	C3	H12	106.280
S6	C1	H7	109.331	S6	C1	H10	106.281
S6	C3	H9	109.331	S6	C3	H12	106.281
H7	C1	H10	109.325	H8	C2	H11	109.325
H9	C3	H12	109.325

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

using model chemistry: B3PW91/6-31G

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	-0.768
2	C	-0.768
3	C	-0.768
4	S	0.292
5	S	0.292
6	S	0.292
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.250
11	H	0.250
12	H	0.250

<r²>	288.901
(<r²>)^1/2	16.997

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

using model chemistry: B3PW91/6-31G

States and conformations

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