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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	-151.560838
Energy at 298.15K	-151.563166
HF Energy	-151.560838
Nuclear repulsion energy	37.301108

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	3848	3679	14.07	73.37	0.14	0.25
2	A	1473	1408	0.39	5.51	0.54	0.70
3	A	1020	975	0.87	13.97	0.24	0.38
4	A	392	374	171.04	5.46	0.75	0.86
5	B	3847	3677	50.11	30.33	0.75	0.86
6	B	1362	1302	103.12	1.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.713	-0.059
O2	0.000	-0.713	-0.059
H3	0.783	0.898	0.468
H4	-0.783	-0.898	0.468

	O1	O2	H3	H4
O1		1.4268	0.9613	1.8673
O2	1.4268		1.8673	0.9613
H3	0.9613	1.8673		2.3823
H4	1.8673	0.9613	2.3823

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

using model chemistry: wB97X-D/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	-151.559050
Energy at 298.15K
HF Energy	-151.559050
Nuclear repulsion energy	37.155526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3880	3709	0.00
2	A_g	1562	1493	0.00
3	A_g	1029	984	0.00
4	A_u	303i	290i	272.42
5	B_u	3887	3716	100.99
6	B_u	1265	1210	134.13

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.948	0.878
H4	-0.948	-0.878

	O1	O2	H3	H4
O1		1.4509	0.9600	1.8627
O2	1.4509		1.8627	0.9600
H3	0.9600	1.8627		2.5841
H4	1.8627	0.9600	2.5841

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	1.823	1.823
CHELPG
AIM
ESP

	x	y	z
x	1.594	0.271	0.000
y	0.271	2.297	0.000
z	0.000	0.000	1.313

<r²>	18.169
(<r²>)^1/2	4.263

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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