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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	-151.554668
Energy at 298.15K	-151.556962
HF Energy	-151.554668
Nuclear repulsion energy	36.903046

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	3758	3626	8.21	82.08	0.16	0.28
2	A	1450	1399	0.41	7.47	0.55	0.71
3	A	964	930	1.01	10.27	0.24	0.39
4	A	374	361	157.31	5.19	0.75	0.86
5	B	3758	3627	35.45	34.24	0.75	0.86
6	B	1345	1298	104.18	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.723	-0.059
O2	0.000	-0.723	-0.059
H3	0.790	0.898	0.471
H4	-0.790	-0.898	0.471

	O1	O2	H3	H4
O1		1.4458	0.9673	1.8797
O2	1.4458		1.8797	0.9673
H3	0.9673	1.8797		2.3928
H4	1.8797	0.9673	2.3928

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

using model chemistry: B3LYPultrafine/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	-151.553093
Energy at 298.15K
HF Energy	-151.553093
Nuclear repulsion energy	36.731507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3794	3661	0.00
2	A_g	1557	1502	0.00
3	A_g	968	934	0.00
4	A_u	283i	273i	248.83
5	B_u	3803	3670	77.28
6	B_u	1260	1216	134.72

Atom	x (Å)	y (Å)
O1	0.000	0.729
O2	0.000	-0.729
H3	0.955	0.874
H4	-0.955	-0.874

	O1	O2	H3	H4
O1		1.4584	0.9657	1.8662
O2	1.4584		1.8662	0.9657
H3	0.9657	1.8662		2.5892
H4	1.8662	0.9657	2.5892

Number	Element	Mulliken
1	O	-0.318
2	O	-0.318
3	H	0.318
4	H	0.318

	x	y	z	Total
	0.000	0.000	1.750	1.750
CHELPG
AIM
ESP

	x	y	z
x	1.539	0.314	0.000
y	0.314	2.197	0.000
z	0.000	0.000	1.226

<r²>	18.292
(<r²>)^1/2	4.277

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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