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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	-151.577599
Energy at 298.15K	-151.579932
HF Energy	-151.577599
Nuclear repulsion energy	37.371915

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	3852	3852	14.31	102.80	0.10	0.17
2	A	1475	1475	0.42	5.61	0.26	0.41
3	A	1022	1022	0.49	13.96	0.20	0.34
4	A	397	397	165.52	0.90	0.75	0.86
5	B	3850	3850	55.94	25.91	0.75	0.86
6	B	1367	1367	99.85	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.711	-0.059
O2	0.000	-0.711	-0.059
H3	0.779	0.902	0.470
H4	-0.779	-0.902	0.470

	O1	O2	H3	H4
O1		1.4229	0.9604	1.8679
O2	1.4229		1.8679	0.9604
H3	0.9604	1.8679		2.3828
H4	1.8679	0.9604	2.3828

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-151.575710
Energy at 298.15K
HF Energy	-151.575710
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3882	3882	0.00
2	A_g	1561	1561	0.00
3	A_g	1025	1025	0.00
4	A_u	310i	310i	254.70
5	B_u	3889	3889	107.31
6	B_u	1268	1268	130.04

Atom	x (Å)	y (Å)
O1	0.000	0.717
O2	0.000	-0.717
H3	0.945	0.878
H4	-0.945	-0.878

	O1	O2	H3	H4
O1		1.4333	0.9590	1.8539
O2	1.4333		1.8539	0.9590
H3	0.9590	1.8539		2.5805
H4	1.8539	0.9590	2.5805

Number	Element	Mulliken
1	O	-0.298
2	O	-0.298
3	H	0.298
4	H	0.298

	x	y	z	Total
	0.000	0.000	1.779	1.779
CHELPG
AIM
ESP

	x	y	z
x	2.024	0.222	0.000
y	0.222	2.720	0.000
z	0.000	0.000	1.901

<r²>	18.293
(<r²>)^1/2	4.277

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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