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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	-151.478945
Energy at 298.15K	-151.481206
HF Energy	-151.478945
Nuclear repulsion energy	36.356476

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	3681	3618	8.21	90.61	0.15	0.26
2	A	1409	1385	0.13	7.93	0.55	0.71
3	A	883	868	1.15	15.22	0.23	0.37
4	A	368	361	210.19	0.69	0.64	0.78
5	B	3680	3617	48.39	29.26	0.75	0.86
6	B	1271	1249	93.83	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.736	-0.054
O2	0.000	-0.736	-0.054
H3	0.827	0.899	0.436
H4	-0.827	-0.899	0.436

	O1	O2	H3	H4
O1		1.4728	0.9752	1.8973
O2	1.4728		1.8973	0.9752
H3	0.9752	1.8973		2.4436
H4	1.8973	0.9752	2.4436

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

using model chemistry: B97D3/6-31+G**

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	-151.477631
Energy at 298.15K
HF Energy	-151.477631
Nuclear repulsion energy	36.197026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3715	3651	0.00
2	A_g	1493	1468	0.00
3	A_g	881	866	0.00
4	A_u	279i	275i	296.50
5	B_u	3721	3657	84.73
6	B_u	1209	1188	129.12

Atom	x (Å)	y (Å)
O1	0.000	0.742
O2	0.000	-0.742
H3	0.964	0.879
H4	-0.964	-0.879

	O1	O2	H3	H4
O1		1.4846	0.9740	1.8864
O2	1.4846		1.8864	0.9740
H3	0.9740	1.8864		2.6097
H4	1.8864	0.9740	2.6097

Number	Element	Mulliken
1	O	-0.359
2	O	-0.359
3	H	0.359
4	H	0.359

	x	y	z	Total
	0.000	0.000	1.770	1.770
CHELPG
AIM
ESP

	x	y	z
x	1.725	0.213	0.000
y	0.213	2.478	0.000
z	0.000	0.000	1.588

<r²>	19.060
(<r²>)^1/2	4.366

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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