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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	-151.475917
Energy at 298.15K	-151.478205
HF Energy	-151.475917
Nuclear repulsion energy	36.950625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3583	7.21
2	A	1484	1420	0.46
3	A	985	943	1.79
4	A	368	352	205.32
5	B	3747	3585	35.19
6	B	1350	1292	109.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.721	-0.055
O2	0.000	-0.721	-0.055
H3	0.817	0.889	0.442
H4	-0.817	-0.889	0.442

	O1	O2	H3	H4
O1		1.4415	0.9714	1.8728
O2	1.4415		1.8728	0.9714
H3	0.9714	1.8728		2.4155
H4	1.8728	0.9714	2.4155

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

using model chemistry: B3PW91/6-31G*

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	-151.474619
Energy at 298.15K
HF Energy	-151.474619
Nuclear repulsion energy	36.786607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3779	3615	0.00
2	A_g	1577	1509	0.00
3	A_g	988	945	0.00
4	A_u	274i	262i	311.62
5	B_u	3792	3628	75.33
6	B_u	1275	1220	143.81

Atom	x (Å)	y (Å)
O1	0.000	0.727
O2	0.000	-0.727
H3	0.960	0.867
H4	-0.960	-0.867

	O1	O2	H3	H4
O1		1.4533	0.9702	1.8603
O2	1.4533		1.8603	0.9702
H3	0.9702	1.8603		2.5868
H4	1.8603	0.9702	2.5868

Number	Element	Mulliken
1	O	-0.428
2	O	-0.428
3	H	0.428
4	H	0.428

	x	y	z	Total
	0.000	0.000	1.835	1.835
CHELPG
AIM
ESP	0.004	-0.000	1.919	1.919

	x	y	z
x	1.366	0.325	0.000
y	0.325	2.000	0.000
z	0.000	0.000	0.925

<r²>	18.272
(<r²>)^1/2	4.275

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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