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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	-151.242130
Energy at 298.15K	-151.244430
HF Energy	-150.817663
Nuclear repulsion energy	37.093887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3881	10.36
2	A	1492	1492	0.00
3	A	957	957	1.20
4	A	378	378	206.20
5	B	3879	3879	46.74
6	B	1339	1339	99.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.054
O2	0.000	-0.720	-0.054
H3	0.813	0.887	0.430
H4	-0.813	-0.887	0.430

	O1	O2	H3	H4
O1		1.4400	0.9605	1.8650
O2	1.4400		1.8650	0.9605
H3	0.9605	1.8650		2.4068
H4	1.8650	0.9605	2.4068

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

using model chemistry: CCSD/6-311G**

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	-151.240721
Energy at 298.15K
HF Energy	-150.816147
Nuclear repulsion energy	36.945946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3904	3904	0.00
2	A_g	1565	1565	0.00
3	A_g	952	952	0.00
4	A_u	308i	308i	307.10
5	B_u	3908	3908	84.14
6	B_u	1273	1273	130.30

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.949	0.871
H4	-0.949	-0.871

	O1	O2	H3	H4
O1		1.4500	0.9597	1.8563
O2	1.4500		1.8563	0.9597
H3	0.9597	1.8563		2.5751
H4	1.8563	0.9597	2.5751

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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