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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	-151.567110
Energy at 298.15K	-151.569401
HF Energy	-151.567110
Nuclear repulsion energy	37.141657

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	3830	3654	12.64	86.58	0.17	0.29
2	A	1469	1402	0.00	8.54	0.66	0.79
3	A	993	948	1.22	17.04	0.27	0.42
4	A	364	347	225.55	3.47	0.75	0.86
5	B	3830	3653	58.28	32.87	0.75	0.86
6	B	1317	1256	96.72	2.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.053
O2	0.000	-0.717	-0.053
H3	0.819	0.895	0.423
H4	-0.819	-0.895	0.423

	O1	O2	H3	H4
O1		1.4347	0.9634	1.8695
O2	1.4347		1.8695	0.9634
H3	0.9634	1.8695		2.4253
H4	1.8695	0.9634	2.4253

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

using model chemistry: mPW1PW91/TZVP

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	-151.565933
Energy at 298.15K
HF Energy	-151.565933
Nuclear repulsion energy	37.008297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3859	3682	0.00
2	A_g	1546	1475	0.00
3	A_g	994	948	0.00
4	A_u	275i	262i	324.00
5	B_u	3866	3688	104.72
6	B_u	1250	1192	129.31

Atom	x (Å)	y (Å)
O1	0.000	0.722
O2	0.000	-0.722
H3	0.950	0.876
H4	-0.950	-0.876

	O1	O2	H3	H4
O1		1.4442	0.9622	1.8591
O2	1.4442		1.8591	0.9622
H3	0.9622	1.8591		2.5842
H4	1.8591	0.9622	2.5842

Number	Element	Mulliken
1	O	-0.287
2	O	-0.287
3	H	0.287
4	H	0.287

	x	y	z	Total
	0.000	0.000	1.796	1.796
CHELPG
AIM
ESP

	x	y	z
x	1.535	0.272	0.000
y	0.272	2.211	0.000
z	0.000	0.000	1.207

<r²>	18.395
(<r²>)^1/2	4.289

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

using model chemistry: mPW1PW91/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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