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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	-151.488721
Energy at 298.15K	-151.490797
HF Energy	-151.488721
Nuclear repulsion energy	36.004880

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	3726	3726	0.92	124.74	0.28	0.43
2	A	1492	1492	0.54	10.70	0.74	0.85
3	A	949	949	0.97	20.66	0.26	0.41
4	A	208	208	394.20	6.77	0.74	0.85
5	B	3735	3735	42.63	21.62	0.75	0.86
6	B	1224	1224	134.43	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.744	-0.035
O2	0.000	-0.744	-0.035
H3	0.912	0.921	0.278
H4	-0.912	-0.921	0.278

	O1	O2	H3	H4
O1		1.4881	0.9800	1.9237
O2	1.4881		1.9237	0.9800
H3	0.9800	1.9237		2.5917
H4	1.9237	0.9800	2.5917

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

using model chemistry: wB97X-D/SDD

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	-151.488548
Energy at 298.15K
HF Energy	-151.488548
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3742	3742	0.00
2	A_g	1525	1525	0.00
3	A_g	940	940	0.00
4	A_u	143i	143i	472.03
5	B_u	3757	3757	56.65
6	B_u	1186	1186	152.39

Atom	x (Å)	y (Å)
O1	0.000	0.745
O2	0.000	-0.745
H3	0.965	0.911
H4	-0.965	-0.911

	O1	O2	H3	H4
O1		1.4907	0.9791	1.9171
O2	1.4907		1.9171	0.9791
H3	0.9791	1.9171		2.6544
H4	1.9171	0.9791	2.6544

Number	Element	Mulliken
1	O	-0.393
2	O	-0.393
3	H	0.393
4	H	0.393

	x	y	z	Total
	0.000	0.000	1.423	1.423
CHELPG
AIM
ESP

	x	y	z
x	1.492	0.353	0.000
y	0.353	2.261	0.000
z	0.000	0.000	0.466

<r²>	19.123
(<r²>)^1/2	4.373

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

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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