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	hartrees
Energy at 0K	-1312.313036
Energy at 298.15K	-1312.320840
HF Energy	-1312.313036
Nuclear repulsion energy	450.643393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3030	0.91
2	A₁	3061	2939	36.02
3	A₁	1436	1379	14.71
4	A₁	927	890	14.80
5	A₁	662	635	3.47
6	A₁	401	385	0.00
7	A₁	290	279	1.88
8	A₂	1206	1158	0.00
9	A₂	1119	1074	0.00
10	A₂	746	716	0.00
11	E	3157	3031	0.08
11	E	3157	3031	0.08
12	E	3068	2945	4.58
12	E	3068	2945	4.58
13	E	1419	1362	7.25
13	E	1419	1362	7.25
14	E	1263	1213	15.91
14	E	1263	1213	15.91
15	E	1204	1156	17.81
15	E	1204	1156	17.81
16	E	799	767	0.29
16	E	799	767	0.29
17	E	741	712	33.87
17	E	741	712	33.87
18	E	670	643	2.40
18	E	670	643	2.40
19	E	281	270	1.74
19	E	281	270	1.74
20	E	180	173	0.00
20	E	180	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.592	0.402
C2	1.379	-0.796	0.402
C3	-1.379	-0.796	0.402
S4	1.547	0.893	-0.252
S5	0.000	-1.786	-0.252
S6	-1.547	0.893	-0.252
H7	0.000	1.531	1.496
H8	1.326	-0.765	1.496
H9	-1.326	-0.765	1.496
H10	0.000	2.649	0.125
H11	2.294	-1.324	0.125
H12	-2.294	-1.324	0.125

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7572	2.7572	1.8186	3.4403	1.8186	1.0960	2.9176	2.9176	1.0925	3.7206	3.7206
C2	2.7572		2.7572	1.8186	1.8186	3.4403	2.9176	1.0960	2.9176	3.7206	1.0925	3.7206
C3	2.7572	2.7572		3.4403	1.8186	1.8186	2.9176	2.9176	1.0960	3.7206	3.7206	1.0925
S4	1.8186	1.8186	3.4403		3.0932	3.0932	2.4194	2.4194	3.7491	2.3700	2.3700	4.4506
S5	3.4403	1.8186	1.8186	3.0932		3.0932	3.7491	2.4194	2.4194	4.4506	2.3700	2.3700
S6	1.8186	3.4403	1.8186	3.0932	3.0932		2.4194	3.7491	2.4194	2.3700	4.4506	2.3700
H7	1.0960	2.9176	2.9176	2.4194	3.7491	2.4194		2.6517	2.6517	1.7687	3.9107	3.9107
H8	2.9176	1.0960	2.9176	2.4194	2.4194	3.7491	2.6517		2.6517	3.9107	1.7687	3.9107
H9	2.9176	2.9176	1.0960	3.7491	2.4194	2.4194	2.6517	2.6517		3.9107	3.9107	1.7687
H10	1.0925	3.7206	3.7206	2.3700	4.4506	2.3700	1.7687	3.9107	3.9107		4.5878	4.5878
H11	3.7206	1.0925	3.7206	2.3700	2.3700	4.4506	3.9107	1.7687	3.9107	4.5878		4.5878
H12	3.7206	3.7206	1.0925	4.4506	2.3700	2.3700	3.9107	3.9107	1.7687	4.5878	4.5878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.582	C1	S6	C3	98.582
C2	S5	C3	98.582	S4	C1	S6	116.517
S4	C1	H7	109.717	S4	C1	H10	106.314
S4	C2	S5	116.517	S4	C2	H8	109.717
S4	C2	H11	106.314	S5	C2	H8	109.717
S5	C2	H11	106.314	S5	C3	S6	116.517
S5	C3	H9	109.717	S5	C3	H12	106.314
S6	C1	H7	109.717	S6	C1	H10	106.314
S6	C3	H9	109.717	S6	C3	H12	106.314
H7	C1	H10	107.839	H8	C2	H11	107.839
H9	C3	H12	107.839

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

using model chemistry: B3PW91/6-31+G**

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	-0.622
2	C	-0.622
3	C	-0.622
4	S	0.167
5	S	0.167
6	S	0.167
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.230
11	H	0.230
12	H	0.230

	x	y	z
x	14.625	0.000	0.000
y	0.000	14.627	-0.001
z	0.000	-0.001	10.394

<r²>	276.128
(<r²>)^1/2	16.617

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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