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	hartrees
Energy at 0K	-1311.771582
Energy at 298.15K	-1311.779179
HF Energy	-1311.771582
Nuclear repulsion energy	447.400293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3032	1.13
2	A₁	2985	2935	43.67
3	A₁	1413	1390	16.67
4	A₁	903	889	16.05
5	A₁	640	629	4.39
6	A₁	388	381	0.00
7	A₁	285	280	2.01
8	A₂	1173	1154	0.00
9	A₂	1096	1078	0.00
10	A₂	687	676	0.00
11	E	3084	3034	0.02
11	E	3084	3034	0.02
12	E	2992	2942	4.27
12	E	2992	2942	4.27
13	E	1399	1376	6.47
13	E	1399	1376	6.47
14	E	1231	1211	18.23
14	E	1231	1211	18.23
15	E	1181	1161	20.21
15	E	1181	1161	20.21
16	E	780	767	0.01
16	E	780	767	0.01
17	E	701	690	40.67
17	E	701	690	40.67
18	E	646	636	5.53
18	E	646	636	5.53
19	E	274	269	2.41
19	E	274	269	2.41
20	E	180	177	0.00
20	E	180	177	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	-1.801	-0.256
S6	-1.559	0.900	-0.256
H7	0.000	1.521	1.509
H8	1.317	-0.761	1.509
H9	-1.317	-0.761	1.509
H10	0.000	2.666	0.139
H11	2.309	-1.333	0.139
H12	-2.309	-1.333	0.139

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7680	2.7680	1.8324	3.4627	1.8324	1.1050	2.9177	2.9177	1.1009	3.7407	3.7407
C2	2.7680		2.7680	1.8324	1.8324	3.4627	2.9177	1.1050	2.9177	3.7407	1.1009	3.7407
C3	2.7680	2.7680		3.4627	1.8324	1.8324	2.9177	2.9177	1.1050	3.7407	3.7407	1.1009
S4	1.8324	1.8324	3.4627		3.1188	3.1188	2.4355	2.4355	3.7614	2.3884	2.3884	4.4838
S5	3.4627	1.8324	1.8324	3.1188		3.1188	3.7614	2.4355	2.4355	4.4838	2.3884	2.3884
S6	1.8324	3.4627	1.8324	3.1188	3.1188		2.4355	3.7614	2.4355	2.3884	4.4838	2.3884
H7	1.1050	2.9177	2.9177	2.4355	3.7614	2.4355		2.6345	2.6345	1.7857	3.9183	3.9183
H8	2.9177	1.1050	2.9177	2.4355	2.4355	3.7614	2.6345		2.6345	3.9183	1.7857	3.9183
H9	2.9177	2.9177	1.1050	3.7614	2.4355	2.4355	2.6345	2.6345		3.9183	3.9183	1.7857
H10	1.1009	3.7407	3.7407	2.3884	4.4838	2.3884	1.7857	3.9183	3.9183		4.6173	4.6173
H11	3.7407	1.1009	3.7407	2.3884	2.3884	4.4838	3.9183	1.7857	3.9183	4.6173		4.6173
H12	3.7407	3.7407	1.1009	4.4838	2.3884	2.3884	3.9183	3.9183	1.7857	4.6173	4.6173

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

using model chemistry: PBEPBEultrafine/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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All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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