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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	-151.421711
Energy at 298.15K	-151.423596
HF Energy	-151.421711
Nuclear repulsion energy	35.895051

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	3694	3694	0.00	140.70	0.34	0.51
2	A	1530	1530	0.00	10.26	0.74	0.85
3	A	957	957	0.00	18.77	0.27	0.42
4	A	89	89	459.56	0.00	0.75	0.86
5	B	3709	3709	81.36	0.00	0.75	0.86
6	B	1189	1189	156.67	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.748	-0.000
O2	0.000	-0.748	-0.000
H3	0.967	0.903	0.001
H4	-0.967	-0.903	0.001

	O1	O2	H3	H4
O1		1.4970	0.9791	1.9140
O2	1.4970		1.9140	0.9791
H3	0.9791	1.9140		2.6463
H4	1.9140	0.9791	2.6463

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

using model chemistry: M06-2X/6-31G

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	-151.421697
Energy at 298.15K
HF Energy	-151.421697
Nuclear repulsion energy	35.908510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3677	3677	0.00
2	A_g	1526	1526	0.00
3	A_g	958	958	0.00
4	A_u	54i	54i	460.97
5	B_u	3692	3692	83.57
6	B_u	1182	1182	155.69

	O1	O2	H3	H4
O1		1.4962	0.9790	1.9140
O2	1.4962		1.9140	0.9790
H3	0.9790	1.9140		2.6467
H4	1.9140	0.9790	2.6467

Number	Element	Mulliken
1	O	-0.420
2	O	-0.420
3	H	0.420
4	H	0.420

	x	y	z	Total
	0.000	0.000	0.004	0.004
CHELPG
AIM
ESP

	x	y	z
x	1.529	0.409	0.000
y	0.409	2.189	0.000
z	0.000	0.000	0.329

<r²>	19.167
(<r²>)^1/2	4.378

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

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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