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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	-151.468191
Energy at 298.15K	-151.470499
HF Energy	-151.468191
Nuclear repulsion energy	37.205747

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	3793	3592	12.11	93.01	0.19	0.32
2	A	1503	1423	0.43	8.51	0.65	0.79
3	A	1047	991	1.59	12.64	0.26	0.42
4	A	375	355	211.22	6.66	0.75	0.86
5	B	3795	3594	53.17	38.58	0.75	0.86
6	B	1370	1298	115.00	2.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.714	-0.056
O2	0.000	-0.714	-0.056
H3	0.813	0.892	0.444
H4	-0.813	-0.892	0.444

	O1	O2	H3	H4
O1		1.4274	0.9703	1.8673
O2	1.4274		1.8673	0.9703
H3	0.9703	1.8673		2.4125
H4	1.8673	0.9703	2.4125

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	-151.466784
Energy at 298.15K
HF Energy	-151.466784
Nuclear repulsion energy	37.059848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3814	3612	0.00
2	A_g	1588	1504	0.00
3	A_g	1050	995	0.00
4	A_u	271i	256i	322.49
5	B_u	3826	3624	104.05
6	B_u	1285	1217	147.77

Atom	x (Å)	y (Å)
O1	0.000	0.719
O2	0.000	-0.719
H3	0.957	0.870
H4	-0.957	-0.870

	O1	O2	H3	H4
O1		1.4379	0.9691	1.8547
O2	1.4379		1.8547	0.9691
H3	0.9691	1.8547		2.5866
H4	1.8547	0.9691	2.5866

Number	Element	Mulliken
1	O	-0.436
2	O	-0.436
3	H	0.436
4	H	0.436

	x	y	z	Total
	0.000	0.000	1.874	1.874
CHELPG
AIM
ESP

	x	y	z
x	1.346	0.330	0.000
y	0.330	1.992	0.000
z	0.000	0.000	0.924

<r²>	18.131
(<r²>)^1/2	4.258

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)