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	hartrees
Energy at 0K	-1311.629506
Energy at 298.15K	-1311.637057
HF Energy	-1311.476402
Nuclear repulsion energy	436.513567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3216	1.54
2	A₁	3118	3118	38.53
3	A₁	1494	1494	15.93
4	A₁	936	936	19.19
5	A₁	611	611	5.64
6	A₁	385	385	0.08
7	A₁	265	265	2.59
8	A₂	1245	1245	0.00
9	A₂	1146	1146	0.00
10	A₂	684	684	0.00
11	E	3217	3217	0.05
11	E	3217	3217	0.05
12	E	3123	3123	3.54
12	E	3123	3123	3.53
13	E	1477	1477	5.08
13	E	1477	1477	5.09
14	E	1293	1293	18.85
14	E	1293	1293	18.85
15	E	1222	1222	20.58
15	E	1222	1222	20.58
16	E	823	823	0.03
16	E	823	823	0.03
17	E	687	687	39.29
17	E	687	687	39.30
18	E	616	616	1.96
18	E	616	616	1.96
19	E	269	269	1.52
19	E	269	269	1.52
20	E	165	165	0.01
20	E	165	165	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.644	0.428
C2	1.424	-0.822	0.428
C3	-1.424	-0.822	0.428
S4	1.601	0.924	-0.265
S5	0.000	-1.849	-0.265
S6	-1.601	0.924	-0.265
H7	0.000	1.539	1.515
H8	1.333	-0.770	1.515
H9	-1.333	-0.770	1.515
H10	0.000	2.700	0.162
H11	2.338	-1.350	0.162
H12	-2.338	-1.350	0.162

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8472	2.8472	1.8871	3.5607	1.8871	1.0918	2.9637	2.9637	1.0888	3.8077	3.8077
C2	2.8472		2.8472	1.8871	1.8871	3.5607	2.9637	1.0918	2.9637	3.8077	1.0888	3.8077
C3	2.8472	2.8472		3.5607	1.8871	1.8871	2.9637	2.9637	1.0918	3.8077	3.8077	1.0888
S4	1.8871	1.8871	3.5607		3.2022	3.2022	2.4717	2.4717	3.8272	2.4285	2.4285	4.5685
S5	3.5607	1.8871	1.8871	3.2022		3.2022	3.8272	2.4717	2.4717	4.5685	2.4285	2.4285
S6	1.8871	3.5607	1.8871	3.2022	3.2022		2.4717	3.8272	2.4717	2.4285	4.5685	2.4285
H7	1.0918	2.9637	2.9637	2.4717	3.8272	2.4717		2.6664	2.6664	1.7820	3.9552	3.9552
H8	2.9637	1.0918	2.9637	2.4717	2.4717	3.8272	2.6664		2.6664	3.9552	1.7820	3.9552
H9	2.9637	2.9637	1.0918	3.8272	2.4717	2.4717	2.6664	2.6664		3.9552	3.9552	1.7820
H10	1.0888	3.8077	3.8077	2.4285	4.5685	2.4285	1.7820	3.9552	3.9552		4.6760	4.6760
H11	3.8077	1.0888	3.8077	2.4285	2.4285	4.5685	3.9552	1.7820	3.9552	4.6760		4.6760
H12	3.8077	3.8077	1.0888	4.5685	2.4285	2.4285	3.9552	3.9552	1.7820	4.6760	4.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.942	C1	S6	C3	97.942
C2	S5	C3	97.942	S4	C1	S6	116.083
S4	C1	H7	109.211	S4	C1	H10	106.266
S4	C2	S5	116.083	S4	C2	H8	109.211
S4	C2	H11	106.266	S5	C2	H8	109.211
S5	C2	H11	106.266	S5	C3	S6	116.083
S5	C3	H9	109.211	S5	C3	H12	106.266
S6	C1	H7	109.211	S6	C1	H10	106.266
S6	C3	H9	109.211	S6	C3	H12	106.266
H7	C1	H10	109.613	H8	C2	H11	109.613
H9	C3	H12	109.613

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

using model chemistry: B2PLYP/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	-0.690
2	C	-0.690
3	C	-0.690
4	S	0.271
5	S	0.271
6	S	0.271
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.221
11	H	0.221
12	H	0.221

<r²>	292.780
(<r²>)^1/2	17.111

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

using model chemistry: B2PLYP/6-31G

States and conformations

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