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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	-151.464640
Energy at 298.15K	-151.466921
HF Energy	-151.464640
Nuclear repulsion energy	36.454775

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	3637	3596	8.61	118.63	0.10	0.18
2	A	1381	1366	0.68	8.82	0.25	0.40
3	A	904	894	0.58	10.54	0.19	0.32
4	A	378	373	148.78	1.11	0.74	0.85
5	B	3636	3595	38.41	30.65	0.75	0.86
6	B	1278	1264	92.72	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.733	-0.060
O2	0.000	-0.733	-0.060
H3	0.797	0.903	0.478
H4	-0.797	-0.903	0.478

	O1	O2	H3	H4
O1		1.4659	0.9765	1.8976
O2	1.4659		1.8976	0.9765
H3	0.9765	1.8976		2.4091
H4	1.8976	0.9765	2.4091

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-151.462901
Energy at 298.15K
HF Energy	-151.462901
Nuclear repulsion energy	36.307736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3673	3632	0.00
2	A_g	1480	1464	0.00
3	A_g	909	899	0.00
4	A_u	298i	295i	229.71
5	B_u	3682	3640	80.62
6	B_u	1201	1188	122.96

Atom	x (Å)	y (Å)
O1	0.000	0.739
O2	0.000	-0.739
H3	0.965	0.878
H4	-0.965	-0.878

	O1	O2	H3	H4
O1		1.4774	0.9749	1.8831
O2	1.4774		1.8831	0.9749
H3	0.9749	1.8831		2.6096
H4	1.8831	0.9749	2.6096

Number	Element	Mulliken
1	O	-0.221
2	O	-0.221
3	H	0.221
4	H	0.221

	x	y	z	Total
	0.000	0.000	1.713	1.713
CHELPG
AIM
ESP

	x	y	z
x	2.201	0.246	0.000
y	0.246	2.918	0.000
z	0.000	0.000	2.057

<r²>	19.056
(<r²>)^1/2	4.365

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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