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	hartrees
Energy at 0K	-1194.321823
Energy at 298.15K	-1194.324265
HF Energy	-1193.722412
Nuclear repulsion energy	196.305095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2719	2560	1.89
2	A'	918	864	4.15
3	A'	515	485	0.33
4	A'	339	319	17.31
5	A'	214	201	0.06
6	A"	2721	2562	0.17
7	A"	905	852	6.87
8	A"	525	494	18.50
9	A"	324	305	9.84

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.842	0.000
S2	-0.053	-0.389	1.653
S3	-0.053	-0.389	-1.653
H4	1.275	-0.515	1.795
H5	1.275	-0.515	-1.795

	S1	S2	S3	H4	H5
S1		2.0605	2.0605	2.6127	2.6127
S2	2.0605		3.3058	1.3412	3.6972
S3	2.0605	3.3058		3.6972	1.3412
H4	2.6127	1.3412	3.6972		3.5907
H5	2.6127	3.6972	1.3412	3.5907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.129		S1	S3	H5	98.129
S2	S1	S3	106.679

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2 trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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