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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2 trans	¹A
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-1180.747294
Energy at 298.15K	-1180.749571
HF Energy	-1180.673351
Nuclear repulsion energy	194.155975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	2704	0.00
2	A	1039	924	0.85
3	A	607	540	1.18
4	A	268	238	15.06
5	A	223	198	0.01
6	B	3043	2705	60.97
7	B	1041	926	26.81
8	B	633	563	4.44
9	B	277	246	8.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.892
S2	0.000	1.643	-0.412
S3	0.000	-1.643	-0.412
H4	-1.345	1.716	-0.553
H5	1.345	-1.716	-0.553

	S1	S2	S3	H4	H5
S1		2.0977	2.0977	2.6163	2.6163
S2	2.0977		3.2862	1.3547	3.6216
S3	2.0977	3.2862		3.6216	1.3547
H4	2.6163	1.3547	3.6216		4.3616
H5	2.6163	3.6216	1.3547	4.3616

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/STO-3G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1180.746944
Energy at 298.15K	-1180.749199
HF Energy	-1180.672843
Nuclear repulsion energy	194.172474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2701	68.15
2	A'	1049	932	25.79
3	A'	607	540	1.18
4	A'	269	239	11.92
5	A'	226	201	0.22
6	A"	3037	2700	1.63
7	A"	1039	924	7.10
8	A"	633	563	4.18
9	A"	253	225	5.27

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.891	0.000
S2	-0.054	-0.413	1.643
S3	-0.054	-0.413	-1.643
H4	1.293	-0.528	1.731
H5	1.293	-0.528	-1.731

	S1	S2	S3	H4	H5
S1		2.0976	2.0976	2.6129	2.6129
S2	2.0976		3.2867	1.3552	3.6357
S3	2.0976	3.2867		3.6357	1.3552
H4	2.6129	1.3552	3.6357		3.4629
H5	2.6129	3.6357	1.3552	3.4629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.155		S1	S3	H5	96.155
S2	S1	S3	103.127

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.964		S1	S3	H5	95.964
S2	S1	S3	103.157