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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	-151.234198
Energy at 298.15K	-151.236516
HF Energy	-150.800705
Nuclear repulsion energy	36.645385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3796	12.03
2	A	1444	1444	0.33
3	A	907	907	0.52
4	A	406	406	162.53
5	B	3796	3796	48.11
6	B	1338	1338	100.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.730	-0.059
O2	0.000	-0.730	-0.059
H3	0.790	0.899	0.475
H4	-0.790	-0.899	0.475

	O1	O2	H3	H4
O1		1.4601	0.9684	1.8876
O2	1.4601		1.8876	0.9684
H3	0.9684	1.8876		2.3934
H4	1.8876	0.9684	2.3934

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-151.232244
Energy at 298.15K
HF Energy	-150.798715
Nuclear repulsion energy	36.502932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3822	3822	0.00
2	A_g	1550	1550	0.00
3	A_g	905	905	0.00
4	A_u	316i	316i	252.20
5	B_u	3832	3832	86.91
6	B_u	1254	1254	127.27

Atom	x (Å)	y (Å)
O1	0.000	0.735
O2	0.000	-0.735
H3	0.956	0.879
H4	-0.956	-0.879

	O1	O2	H3	H4
O1		1.4704	0.9672	1.8766
O2	1.4704		1.8766	0.9672
H3	0.9672	1.8766		2.5985
H4	1.8766	0.9672	2.5985

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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