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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	-33.050348
Energy at 298.15K	-33.052673
HF Energy	-33.050348
Nuclear repulsion energy	23.376309

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	3814	3814	5.95	91.61	0.19	0.32
2	A	1486	1486	0.08	9.14	0.68	0.81
3	A	1023	1023	1.36	17.69	0.26	0.42
4	A	394	394	220.89	4.93	0.75	0.86
5	B	3816	3816	25.43	43.32	0.75	0.86
6	B	1347	1347	96.31	2.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.056
O2	0.000	-0.720	-0.056
H3	0.808	0.901	0.448
H4	-0.808	-0.901	0.448

	O1	O2	H3	H4
O1		1.4402	0.9692	1.8798
O2	1.4402		1.8798	0.9692
H3	0.9692	1.8798		2.4200
H4	1.8798	0.9692	2.4200

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

using model chemistry: wB97X-D/CEP-121G*

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	-33.048908
Energy at 298.15K
HF Energy	-33.048908
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3841	3841	0.00
2	A_g	1570	1570	0.00
3	A_g	1028	1028	0.00
4	A_u	288i	288i	338.06
5	B_u	3855	3855	55.98
6	B_u	1257	1257	134.36

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.955	0.880
H4	-0.955	-0.880

	O1	O2	H3	H4
O1		1.4501	0.9680	1.8678
O2	1.4501		1.8678	0.9680
H3	0.9680	1.8678		2.5978
H4	1.8678	0.9680	2.5978

Number	Element	Mulliken
1	O	-0.426
2	O	-0.426
3	H	0.426
4	H	0.426

	x	y	z	Total
	0.000	0.000	1.935	1.935
CHELPG
AIM
ESP

	x	y	z
x	1.501	0.297	0.000
y	0.297	2.231	0.000
z	0.000	0.000	1.161

<r²>	16.322
(<r²>)^1/2	4.040

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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