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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	-151.502055
Energy at 298.15K	-151.504382
HF Energy	-151.502055
Nuclear repulsion energy	37.337737

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	3826	3664	11.38	78.40	0.15	0.27
2	A	1470	1408	0.36	6.76	0.55	0.71
3	A	1011	968	1.02	10.13	0.24	0.39
4	A	396	379	158.41	4.75	0.75	0.86
5	B	3826	3664	42.78	33.33	0.75	0.86
6	B	1370	1312	106.26	2.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.060
O2	0.000	-0.712	-0.060
H3	0.778	0.893	0.477
H4	-0.778	-0.893	0.477

	O1	O2	H3	H4
O1		1.4247	0.9624	1.8630
O2	1.4247		1.8630	0.9624
H3	0.9624	1.8630		2.3689
H4	1.8630	0.9624	2.3689

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

using model chemistry: B1B95/6-31G(2df,p)

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	-151.500204
Energy at 298.15K
HF Energy	-151.500204
Nuclear repulsion energy	37.165914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3865	3701	0.00
2	A_g	1576	1509	0.00
3	A_g	1015	972	0.00
4	A_u	301i	288i	256.07
5	B_u	3875	3711	93.22
6	B_u	1277	1223	137.83

Atom	x (Å)	y (Å)
O1	0.000	0.718
O2	0.000	-0.718
H3	0.949	0.869
H4	-0.949	-0.869

	O1	O2	H3	H4
O1		1.4368	0.9608	1.8497
O2	1.4368		1.8497	0.9608
H3	0.9608	1.8497		2.5738
H4	1.8497	0.9608	2.5738

Number	Element	Mulliken
1	O	-0.330
2	O	-0.330
3	H	0.330
4	H	0.330

	x	y	z	Total
	0.000	0.000	1.798	1.798
CHELPG
AIM
ESP

	x	y	z
x	1.503	0.297	0.000
y	0.297	2.142	0.000
z	0.000	0.000	1.226

<r²>	17.976
(<r²>)^1/2	4.240

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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