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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	-151.570376
Energy at 298.15K	-151.572697
HF Energy	-151.570376
Nuclear repulsion energy	37.344950

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	3860	3687	14.41	82.37	0.13	0.24
2	A	1476	1410	0.25	5.93	0.53	0.69
3	A	1020	974	0.76	14.90	0.24	0.39
4	A	387	370	178.84	3.66	0.75	0.86
5	B	3859	3686	54.31	29.66	0.75	0.86
6	B	1363	1302	101.51	1.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.712	-0.058
O2	0.000	-0.712	-0.058
H3	0.785	0.899	0.463
H4	-0.785	-0.899	0.463

	O1	O2	H3	H4
O1		1.4245	0.9607	1.8669
O2	1.4245		1.8669	0.9607
H3	0.9607	1.8669		2.3878
H4	1.8669	0.9607	2.3878

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

using model chemistry: wB97X-D/Def2TZVPP

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	-151.568656
Energy at 298.15K
HF Energy	-151.568656
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3890	3715	0.00
2	A_g	1563	1493	0.00
3	A_g	1026	980	0.00
4	A_u	306i	292i	275.68
5	B_u	3897	3723	105.53
6	B_u	1268	1211	133.12

Atom	x (Å)	y (Å)
O1	0.000	0.718
O2	0.000	-0.718
H3	0.946	0.877
H4	-0.946	-0.877

	O1	O2	H3	H4
O1		1.4351	0.9592	1.8539
O2	1.4351		1.8539	0.9592
H3	0.9592	1.8539		2.5796
H4	1.8539	0.9592	2.5796

Number	Element	Mulliken
1	O	-0.202
2	O	-0.202
3	H	0.202
4	H	0.202

	x	y	z	Total
	0.000	0.000	1.821	1.821
CHELPG
AIM
ESP

	x	y	z
x	1.667	0.253	0.000
y	0.253	2.363	0.000
z	0.000	0.000	1.422

<r²>	18.224
(<r²>)^1/2	4.269

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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