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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	-151.611792
Energy at 298.15K	-151.614043
HF Energy	-151.611792
Nuclear repulsion energy	36.671039

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	3761	3623	10.70	91.13	0.18	0.31
2	A	1443	1390	0.00	8.71	0.66	0.80
3	A	940	905	1.15	17.97	0.26	0.42
4	A	339	327	228.77	3.72	0.75	0.86
5	B	3760	3622	56.74	32.94	0.75	0.86
6	B	1284	1237	98.31	2.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.729	-0.051
O2	0.000	-0.729	-0.051
H3	0.833	0.899	0.412
H4	-0.833	-0.899	0.412

	O1	O2	H3	H4
O1		1.4586	0.9678	1.8867
O2	1.4586		1.8867	0.9678
H3	0.9678	1.8867		2.4509
H4	1.8867	0.9678	2.4509

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

using model chemistry: B3LYPultrafine/TZVP

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	-151.610843
Energy at 298.15K
HF Energy	-151.610843
Nuclear repulsion energy	36.558141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3787	3649	0.00
2	A_g	1518	1463	0.00
3	A_g	942	907	0.00
4	A_u	259i	249i	320.45
5	B_u	3793	3654	96.50
6	B_u	1225	1180	128.55

Atom	x (Å)	y (Å)
O1	0.000	0.734
O2	0.000	-0.734
H3	0.955	0.882
H4	-0.955	-0.882

	O1	O2	H3	H4
O1		1.4671	0.9667	1.8765
O2	1.4671		1.8765	0.9667
H3	0.9667	1.8765		2.5999
H4	1.8765	0.9667	2.5999

Number	Element	Mulliken
1	O	-0.287
2	O	-0.287
3	H	0.287
4	H	0.287

	x	y	z	Total
	0.000	0.000	1.740	1.740
CHELPG
AIM
ESP

	x	y	z
x	1.587	0.283	0.000
y	0.283	2.320	0.000
z	0.000	0.000	1.217

<r²>	18.784
(<r²>)^1/2	4.334

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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