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	hartrees
Energy at 0K	-1312.480858
Energy at 298.15K	-1312.488307
HF Energy	-1312.480858
Nuclear repulsion energy	443.390772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3044	2.41
2	A₁	2970	2958	54.68
3	A₁	1398	1393	11.24
4	A₁	892	888	19.89
5	A₁	610	607	1.77
6	A₁	378	377	0.33
7	A₁	277	276	1.13
8	A₂	1162	1158	0.00
9	A₂	1081	1077	0.00
10	A₂	631	628	0.00
11	E	3057	3045	0.10
11	E	3057	3045	0.10
12	E	2975	2963	5.02
12	E	2975	2963	5.01
13	E	1384	1378	4.14
13	E	1384	1378	4.14
14	E	1220	1215	20.52
14	E	1220	1215	20.53
15	E	1163	1158	16.15
15	E	1163	1158	16.16
16	E	770	767	0.01
16	E	770	767	0.01
17	E	653	651	42.09
17	E	653	651	42.10
18	E	609	606	12.08
18	E	609	606	12.08
19	E	267	266	1.85
19	E	267	266	1.85
20	E	173	172	0.00
20	E	173	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.617	0.411
C2	1.400	-0.809	0.411
C3	-1.400	-0.809	0.411
S4	1.575	0.909	-0.256
S5	0.000	-1.819	-0.256
S6	-1.575	0.909	-0.256
H7	0.000	1.545	1.507
H8	1.338	-0.772	1.507
H9	-1.338	-0.772	1.507
H10	0.000	2.676	0.131
H11	2.318	-1.338	0.131
H12	-2.318	-1.338	0.131

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8010	2.8010	1.8511	3.5000	1.8511	1.0988	2.9499	2.9499	1.0953	3.7660	3.7660
C2	2.8010		2.8010	1.8511	1.8511	3.5000	2.9499	1.0988	2.9499	3.7660	1.0953	3.7660
C3	2.8010	2.8010		3.5000	1.8511	1.8511	2.9499	2.9499	1.0988	3.7660	3.7660	1.0953
S4	1.8511	1.8511	3.5000		3.1500	3.1500	2.4483	2.4483	3.7977	2.3983	2.3983	4.5113
S5	3.5000	1.8511	1.8511	3.1500		3.1500	3.7977	2.4483	2.4483	4.5113	2.3983	2.3983
S6	1.8511	3.5000	1.8511	3.1500	3.1500		2.4483	3.7977	2.4483	2.3983	4.5113	2.3983
H7	1.0988	2.9499	2.9499	2.4483	3.7977	2.4483		2.6757	2.6757	1.7816	3.9467	3.9467
H8	2.9499	1.0988	2.9499	2.4483	2.4483	3.7977	2.6757		2.6757	3.9467	1.7816	3.9467
H9	2.9499	2.9499	1.0988	3.7977	2.4483	2.4483	2.6757	2.6757		3.9467	3.9467	1.7816
H10	1.0953	3.7660	3.7660	2.3983	4.5113	2.3983	1.7816	3.9467	3.9467		4.6351	4.6351
H11	3.7660	1.0953	3.7660	2.3983	2.3983	4.5113	3.9467	1.7816	3.9467	4.6351		4.6351
H12	3.7660	3.7660	1.0953	4.5113	2.3983	2.3983	3.9467	3.9467	1.7816	4.6351	4.6351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.325	C1	S6	C3	98.325
C2	S5	C3	98.325	S4	C1	S6	116.604
S4	C1	H7	109.537	S4	C1	H10	106.113
S4	C2	S5	116.604	S4	C2	H8	109.537
S4	C2	H11	106.113	S5	C2	H8	109.537
S5	C2	H11	106.113	S5	C3	S6	116.604
S5	C3	H9	109.537	S5	C3	H12	106.113
S6	C1	H7	109.537	S6	C1	H10	106.113
S6	C3	H9	109.537	S6	C3	H12	106.113
H7	C1	H10	108.588	H8	C2	H11	108.588
H9	C3	H12	108.588

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

using model chemistry: BLYP/6-311G**

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	-0.501
2	C	-0.501
3	C	-0.501
4	S	0.146
5	S	0.146
6	S	0.146
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.184
11	H	0.184
12	H	0.184

	x	y	z
x	14.941	0.000	0.000
y	0.000	14.942	-0.000
z	0.000	-0.000	9.134

<r²>	284.901
(<r²>)^1/2	16.879

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

using model chemistry: BLYP/6-311G**

States and conformations

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