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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	-151.389308
Energy at 298.15K	-151.391550
HF Energy	-151.389308
Nuclear repulsion energy	36.391328

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	3645	3595	3.25	95.52	0.18	0.30
2	A	1395	1376	0.48	11.54	0.60	0.75
3	A	910	897	1.56	8.91	0.27	0.42
4	A	345	340	180.64	8.13	0.75	0.86
5	B	3646	3596	20.34	38.48	0.75	0.86
6	B	1267	1250	103.22	3.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.735	-0.056
O2	0.000	-0.735	-0.056
H3	0.826	0.889	0.447
H4	-0.826	-0.889	0.447

	O1	O2	H3	H4
O1		1.4693	0.9797	1.8898
O2	1.4693		1.8898	0.9797
H3	0.9797	1.8898		2.4270
H4	1.8898	0.9797	2.4270

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

using model chemistry: PBEPBE/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	-151.388137
Energy at 298.15K
HF Energy	-151.388137
Nuclear repulsion energy	36.230715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3685	3634	0.00
2	A_g	1496	1475	0.00
3	A_g	917	905	0.00
4	A_u	256i	252i	276.75
5	B_u	3695	3644	49.81
6	B_u	1207	1190	135.34

Atom	x (Å)	y (Å)
O1	0.000	0.741
O2	0.000	-0.741
H3	0.970	0.867
H4	-0.970	-0.867

	O1	O2	H3	H4
O1		1.4813	0.9782	1.8775
O2	1.4813		1.8775	0.9782
H3	0.9782	1.8775		2.6018
H4	1.8775	0.9782	2.6018

Number	Element	Mulliken
1	O	-0.333
2	O	-0.333
3	H	0.333
4	H	0.333

	x	y	z	Total
	0.000	0.000	1.748	1.748
CHELPG
AIM
ESP

	x	y	z
x	1.467	0.338	0.000
y	0.338	2.057	0.000
z	0.000	0.000	0.984

<r²>	18.658
(<r²>)^1/2	4.319

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

using model chemistry: PBEPBE/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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