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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	-151.170596
Energy at 298.15K	-151.172842
HF Energy	-150.783057
Nuclear repulsion energy	36.722401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3810	3629	13.70	70.57	0.20	0.34
2	A	1443	1374	0.11	6.62	0.66	0.79
3	A	921	877	1.29	5.83	0.21	0.34
4	A	338	322	192.61	6.41	0.75	0.86
5	B	3807	3626	56.96	31.77	0.75	0.86
6	B	1306	1244	114.46	1.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.728	-0.054
O2	0.000	-0.728	-0.054
H3	0.824	0.876	0.436
H4	-0.824	-0.876	0.436

	O1	O2	H3	H4
O1		1.4568	0.9704	1.8693
O2	1.4568		1.8693	0.9704
H3	0.9704	1.8693		2.4059
H4	1.8693	0.9704	2.4059

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

using model chemistry: MP2/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	-151.169542
Energy at 298.15K
HF Energy	-150.781523
Nuclear repulsion energy	36.580042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3828	3646	0.00
2	A_g	1523	1450	0.00
3	A_g	922	878	0.00
4	A_u	251i	239i	289.10
5	B_u	3834	3652	98.17
6	B_u	1237	1179	139.79

Atom	x (Å)	y (Å)
O1	0.000	0.734
O2	0.000	-0.734
H3	0.962	0.855
H4	-0.962	-0.855

	O1	O2	H3	H4
O1		1.4672	0.9696	1.8570
O2	1.4672		1.8570	0.9696
H3	0.9696	1.8570		2.5738
H4	1.8570	0.9696	2.5738

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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