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	hartrees
Energy at 0K	-1311.786657
Energy at 298.15K	-1311.794246
HF Energy	-1311.786657
Nuclear repulsion energy	447.581061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3045	0.92
2	A₁	2979	2945	40.77
3	A₁	1386	1371	15.86
4	A₁	895	885	13.43
5	A₁	638	630	2.84
6	A₁	387	382	0.01
7	A₁	286	283	1.41
8	A₂	1157	1144	0.00
9	A₂	1078	1065	0.00
10	A₂	688	680	0.00
11	E	3082	3047	0.09
11	E	3082	3047	0.09
12	E	2986	2952	4.85
12	E	2986	2952	4.85
13	E	1370	1354	6.99
13	E	1370	1354	6.99
14	E	1215	1201	16.01
14	E	1215	1201	16.02
15	E	1161	1147	16.66
15	E	1161	1147	16.67
16	E	771	762	0.05
16	E	771	762	0.05
17	E	700	692	41.35
17	E	700	692	41.34
18	E	643	635	5.07
18	E	643	635	5.07
19	E	270	267	2.34
19	E	270	267	2.34
20	E	178	176	0.00
20	E	178	176	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.598	0.407
C2	1.384	-0.799	0.407
C3	-1.384	-0.799	0.407
S4	1.559	0.900	-0.256
S5	0.000	-1.800	-0.256
S6	-1.559	0.900	-0.256
H7	0.000	1.521	1.509
H8	1.318	-0.761	1.509
H9	-1.318	-0.761	1.509
H10	0.000	2.665	0.139
H11	2.308	-1.332	0.139
H12	-2.308	-1.332	0.139

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7675	2.7675	1.8317	3.4615	1.8317	1.1046	2.9177	2.9177	1.1003	3.7396	3.7396
C2	2.7675		2.7675	1.8317	1.8317	3.4614	2.9177	1.1046	2.9177	3.7396	1.1003	3.7396
C3	2.7675	2.7675		3.4614	1.8317	1.8317	2.9177	2.9177	1.1046	3.7396	3.7396	1.1003
S4	1.8317	1.8317	3.4614		3.1172	3.1172	2.4348	2.4348	3.7606	2.3874	2.3874	4.4819
S5	3.4615	1.8317	1.8317	3.1172		3.1172	3.7606	2.4348	2.4348	4.4819	2.3874	2.3874
S6	1.8317	3.4614	1.8317	3.1172	3.1172		2.4348	3.7606	2.4348	2.3874	4.4819	2.3874
H7	1.1046	2.9177	2.9177	2.4348	3.7606	2.4348		2.6351	2.6351	1.7847	3.9177	3.9177
H8	2.9177	1.1046	2.9177	2.4348	2.4348	3.7606	2.6351		2.6351	3.9177	1.7847	3.9176
H9	2.9177	2.9177	1.1046	3.7606	2.4348	2.4348	2.6351	2.6351		3.9177	3.9176	1.7847
H10	1.1003	3.7396	3.7396	2.3874	4.4819	2.3874	1.7847	3.9177	3.9177		4.6157	4.6157
H11	3.7396	1.1003	3.7396	2.3874	2.3874	4.4819	3.9177	1.7847	3.9176	4.6157		4.6157
H12	3.7396	3.7396	1.1003	4.4819	2.3874	2.3874	3.9177	3.9176	1.7847	4.6157	4.6157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	98.129	C1	S6	C3	98.129
C2	S5	C3	98.129	S4	C1	S6	116.622
S4	C1	H7	109.534	S4	C1	H10	106.342
S4	C2	S5	116.622	S4	C2	H8	109.534
S4	C2	H11	106.342	S5	C2	H8	109.534
S5	C2	H11	106.342	S5	C3	S6	116.622
S5	C3	H9	109.534	S5	C3	H12	106.342
S6	C1	H7	109.534	S6	C1	H10	106.342
S6	C3	H9	109.534	S6	C3	H12	106.342
H7	C1	H10	108.080	H8	C2	H11	108.080
H9	C3	H12	108.080

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

using model chemistry: PBEPBE/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	-0.690
2	C	-0.690
3	C	-0.690
4	S	0.219
5	S	0.219
6	S	0.219
7	H	0.235
8	H	0.235
9	H	0.235
10	H	0.236
11	H	0.236
12	H	0.236

	x	y	z
x	15.593	0.000	0.000
y	0.000	15.602	-0.003
z	0.000	-0.003	10.956

<r²>	279.623
(<r²>)^1/2	16.722

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

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

States and conformations

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