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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	-151.457241
Energy at 298.15K	-151.459520
HF Energy	-151.457241
Nuclear repulsion energy	36.470908

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	3646	3621	7.44	82.96	0.14	0.25
2	A	1385	1375	0.52	7.56	0.50	0.66
3	A	909	902	0.97	10.34	0.23	0.37
4	A	373	371	155.34	6.17	0.75	0.86
5	B	3645	3620	31.85	33.81	0.75	0.86
6	B	1278	1270	98.46	2.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.733	-0.059
O2	0.000	-0.733	-0.059
H3	0.800	0.897	0.475
H4	-0.800	-0.897	0.475

	O1	O2	H3	H4
O1		1.4662	0.9756	1.8926
O2	1.4662		1.8926	0.9756
H3	0.9756	1.8926		2.4035
H4	1.8926	0.9756	2.4035

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

using model chemistry: PBEPBE/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	-151.455596
Energy at 298.15K
HF Energy	-151.455596
Nuclear repulsion energy	36.314329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3688	3663	0.00
2	A_g	1486	1476	0.00
3	A_g	914	908	0.00
4	A_u	292i	290i	249.18
5	B_u	3695	3670	71.19
6	B_u	1201	1193	130.62

Atom	x (Å)	y (Å)
O1	0.000	0.739
O2	0.000	-0.739
H3	0.965	0.873
H4	-0.965	-0.873

	O1	O2	H3	H4
O1		1.4784	0.9738	1.8783
O2	1.4784		1.8783	0.9738
H3	0.9738	1.8783		2.6014
H4	1.8783	0.9738	2.6014

Number	Element	Mulliken
1	O	-0.233
2	O	-0.233
3	H	0.233
4	H	0.233

	x	y	z	Total
	0.000	0.000	1.763	1.763
CHELPG
AIM
ESP

	x	y	z
x	1.692	0.286	0.000
y	0.286	2.383	0.000
z	0.000	0.000	1.376

<r²>	18.777
(<r²>)^1/2	4.333

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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