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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2h	¹A_g

	hartrees
Energy at 0K	-151.258201
Energy at 298.15K	-151.260492
HF Energy	-150.834939
Nuclear repulsion energy	36.999326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3663	10.82
2	A	1480	1403	0.00
3	A	979	928	0.99
4	A	366	347	223.32
5	B	3863	3662	50.79
6	B	1325	1256	102.79

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.722	-0.052
O2	0.000	-0.722	-0.052
H3	0.822	0.890	0.419
H4	-0.822	-0.890	0.419

	O1	O2	H3	H4
O1		1.4436	0.9629	1.8703
O2	1.4436		1.8703	0.9629
H3	0.9629	1.8703		2.4244
H4	1.8703	0.9629	2.4244

All results from a given calculation for H₂O₂ (Hydrogen peroxide)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

	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	-151.256932
Energy at 298.15K
HF Energy	-150.833601
Nuclear repulsion energy	36.869936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3883	3681	0.00
2	A_g	1551	1470	0.00
3	A_g	976	925	0.00
4	A_u	300i	284i	315.63
5	B_u	3889	3687	86.50
6	B_u	1264	1198	132.18

Atom	x (Å)	y (Å)
O1	0.000	0.726
O2	0.000	-0.726
H3	0.951	0.874
H4	-0.951	-0.874

	O1	O2	H3	H4
O1		1.4525	0.9622	1.8613
O2	1.4525		1.8613	0.9622
H3	0.9622	1.8613		2.5828
H4	1.8613	0.9622	2.5828

All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

All results from a given calculation for H₂O₂ (Hydrogen peroxide)