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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	-1194.362188
Energy at 298.15K	-1194.364813
HF Energy	-1193.820955
Nuclear repulsion energy	197.077010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2725	2725	0.14
2	A	897	897	0.05
3	A	511	511	0.25
4	A	315	315	17.51
5	A	211	211	0.01
6	B	2724	2724	0.42
7	B	883	883	10.83
8	B	509	509	20.88
9	B	339	339	13.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.838
S2	0.000	1.648	-0.384
S3	0.000	-1.648	-0.384
H4	-1.324	1.746	-0.556
H5	1.324	-1.746	-0.556

	S1	S2	S3	H4	H5
S1		2.0518	2.0518	2.5971	2.5971
S2	2.0518		3.2963	1.3387	3.6476
S3	2.0518	3.2963		3.6476	1.3387
H4	2.5971	1.3387	3.6476		4.3829
H5	2.5971	3.6476	1.3387	4.3829

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/aug-cc-pV(T+d)Z

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	-1194.362169
Energy at 298.15K	-1194.364816
HF Energy	-1193.820816
Nuclear repulsion energy	197.172538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2720	2720	0.31
2	A'	899	899	3.52
3	A'	511	511	0.34
4	A'	340	340	13.16
5	A'	211	211	0.04
6	A"	2724	2724	0.03
7	A"	887	887	7.92
8	A"	510	510	22.21
9	A"	330	330	7.99

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.837	0.000
S2	-0.053	-0.387	1.646
S3	-0.053	-0.387	-1.646
H4	1.274	-0.508	1.780
H5	1.274	-0.508	-1.780

	S1	S2	S3	H4	H5
S1		2.0510	2.0510	2.5953	2.5953
S2	2.0510		3.2926	1.3390	3.6761
S3	2.0510	3.2926		3.6761	1.3390
H4	2.5953	1.3390	3.6761		3.5597
H5	2.5953	3.6761	1.3390	3.5597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.771		S1	S3	H5	97.771
S2	S1	S3	106.886

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.706		S1	S3	H5	97.706
S2	S1	S3	106.775