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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	-151.507523
Energy at 298.15K	-151.509858
HF Energy	-151.507523
Nuclear repulsion energy	37.374471

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	3855	3855	12.68	74.64	0.15	0.27
2	A	1486	1486	0.39	6.09	0.57	0.72
3	A	1032	1032	0.89	10.48	0.24	0.38
4	A	398	398	162.60	4.55	0.75	0.86
5	B	3854	3854	45.99	32.15	0.75	0.86
6	B	1384	1384	108.64	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.711	-0.060
O2	0.000	-0.711	-0.060
H3	0.777	0.897	0.477
H4	-0.777	-0.897	0.477

	O1	O2	H3	H4
O1		1.4222	0.9625	1.8647
O2	1.4222		1.8647	0.9625
H3	0.9625	1.8647		2.3734
H4	1.8647	0.9625	2.3734

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-151.505624
Energy at 298.15K
HF Energy	-151.505624
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3887	3887	0.00
2	A_g	1585	1585	0.00
3	A_g	1038	1038	0.00
4	A_u	314i	314i	261.89
5	B_u	3896	3896	97.33
6	B_u	1286	1286	140.67

Atom	x (Å)	y (Å)
O1	0.000	0.717
O2	0.000	-0.717
H3	0.948	0.872
H4	-0.948	-0.872

	O1	O2	H3	H4
O1		1.4337	0.9609	1.8503
O2	1.4337		1.8503	0.9609
H3	0.9609	1.8503		2.5765
H4	1.8503	0.9609	2.5765

Number	Element	Mulliken
1	O	-0.336
2	O	-0.336
3	H	0.336
4	H	0.336

	x	y	z	Total
	0.000	0.000	1.819	1.819
CHELPG
AIM
ESP

	x	y	z
x	1.489	0.287	0.000
y	0.287	2.133	0.000
z	0.000	0.000	1.222

<r²>	17.957
(<r²>)^1/2	4.238

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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