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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	-151.480560
Energy at 298.15K	-151.482859
HF Energy	-151.480560
Nuclear repulsion energy	37.117114

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	3773	3582	8.27	91.32	0.19	0.32
2	A	1492	1417	0.45	9.18	0.64	0.78
3	A	1003	953	1.79	12.04	0.27	0.42
4	A	374	355	204.80	6.87	0.75	0.86
5	B	3776	3584	38.81	38.59	0.75	0.86
6	B	1360	1291	109.75	2.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.056
O2	0.000	-0.717	-0.056
H3	0.812	0.888	0.444
H4	-0.812	-0.888	0.444

	O1	O2	H3	H4
O1		1.4339	0.9686	1.8666
O2	1.4339		1.8666	0.9686
H3	0.9686	1.8666		2.4063
H4	1.8666	0.9686	2.4063

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

using model chemistry: B1B95/6-31G*

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	-151.479199
Energy at 298.15K
HF Energy	-151.479199
Nuclear repulsion energy	36.955620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3810	3617	0.00
2	A_g	1586	1505	0.00
3	A_g	1006	955	0.00
4	A_u	277i	263i	312.98
5	B_u	3823	3629	81.81
6	B_u	1281	1216	144.00

Atom	x (Å)	y (Å)
O1	0.000	0.723
O2	0.000	-0.723
H3	0.957	0.865
H4	-0.957	-0.865

	O1	O2	H3	H4
O1		1.4454	0.9674	1.8538
O2	1.4454		1.8538	0.9674
H3	0.9674	1.8538		2.5798
H4	1.8538	0.9674	2.5798

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	1.847	1.847
CHELPG
AIM
ESP

	x	y	z
x	1.351	0.326	0.000
y	0.326	1.990	0.000
z	0.000	0.000	0.924

<r²>	18.156
(<r²>)^1/2	4.261

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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