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	hartrees
Energy at 0K	-1309.712542
Energy at 298.15K	-1309.720801
HF Energy	-1309.712542
Nuclear repulsion energy	452.742095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	2984	4.36
2	A₁	3213	2919	48.92
3	A₁	1571	1427	8.10
4	A₁	1011	919	24.81
5	A₁	705	640	4.46
6	A₁	438	398	0.14
7	A₁	309	280	2.68
8	A₂	1333	1211	0.00
9	A₂	1222	1111	0.00
10	A₂	850	772	0.00
11	E	3285	2984	0.44
11	E	3285	2984	0.44
12	E	3215	2921	6.69
12	E	3215	2921	6.69
13	E	1554	1412	3.58
13	E	1554	1412	3.58
14	E	1392	1264	21.25
14	E	1392	1264	21.25
15	E	1315	1195	18.04
15	E	1315	1195	18.04
16	E	875	795	1.77
16	E	875	795	1.77
17	E	817	742	24.64
17	E	817	742	24.64
18	E	717	652	0.54
18	E	717	652	0.54
19	E	307	279	0.67
19	E	307	279	0.67
20	E	190	172	0.02
20	E	190	172	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.394
C2	1.384	-0.799	0.394
C3	-1.384	-0.799	0.394
S4	1.537	0.887	-0.246
S5	0.000	-1.774	-0.246
S6	-1.537	0.887	-0.246
H7	0.000	1.561	1.476
H8	1.351	-0.780	1.476
H9	-1.351	-0.780	1.476
H10	0.000	2.637	0.097
H11	2.284	-1.319	0.097
H12	-2.284	-1.319	0.097

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7683	2.7683	1.8103	3.4329	1.8103	1.0825	2.9418	2.9418	1.0806	3.7164	3.7164
C2	2.7683		2.7683	1.8103	1.8103	3.4329	2.9418	1.0825	2.9418	3.7164	1.0806	3.7164
C3	2.7683	2.7683		3.4329	1.8103	1.8103	2.9418	2.9418	1.0825	3.7164	3.7164	1.0806
S4	1.8103	1.8103	3.4329		3.0732	3.0732	2.4044	2.4044	3.7534	2.3539	2.3539	4.4247
S5	3.4329	1.8103	1.8103	3.0732		3.0732	3.7534	2.4044	2.4044	4.4247	2.3539	2.3539
S6	1.8103	3.4329	1.8103	3.0732	3.0732		2.4044	3.7534	2.4044	2.3539	4.4247	2.3539
H7	1.0825	2.9418	2.9418	2.4044	3.7534	2.4044		2.7029	2.7029	1.7498	3.9252	3.9252
H8	2.9418	1.0825	2.9418	2.4044	2.4044	3.7534	2.7029		2.7029	3.9252	1.7498	3.9252
H9	2.9418	2.9418	1.0825	3.7534	2.4044	2.4044	2.7029	2.7029		3.9252	3.9252	1.7498
H10	1.0806	3.7164	3.7164	2.3539	4.4247	2.3539	1.7498	3.9252	3.9252		4.5675	4.5675
H11	3.7164	1.0806	3.7164	2.3539	2.3539	4.4247	3.9252	1.7498	3.9252	4.5675		4.5675
H12	3.7164	3.7164	1.0806	4.4247	2.3539	2.3539	3.9252	3.9252	1.7498	4.5675	4.5675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	99.742	C1	S6	C3	99.742
C2	S5	C3	99.742	S4	C1	S6	116.168
S4	C1	H7	109.872	S4	C1	H10	106.271
S4	C2	S5	116.168	S4	C2	H8	109.872
S4	C2	H11	106.271	S5	C2	H8	109.872
S5	C2	H11	106.271	S5	C3	S6	116.168
S5	C3	H9	109.872	S5	C3	H12	106.271
S6	C1	H7	109.872	S6	C1	H10	106.271
S6	C3	H9	109.872	S6	C3	H12	106.271
H7	C1	H10	107.983	H8	C2	H11	107.983
H9	C3	H12	107.983

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

using model chemistry: HF/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	-0.460
2	C	-0.460
3	C	-0.460
4	S	0.131
5	S	0.131
6	S	0.131
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.171
11	H	0.171
12	H	0.171

<r²>	274.965
(<r²>)^1/2	16.582

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

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

States and conformations

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