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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	-151.550898
Energy at 298.15K	-151.553238
HF Energy	-151.550898
Nuclear repulsion energy	37.176985

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	3807	3644	15.26	89.56	0.12	0.21
2	A	1456	1394	0.32	6.56	0.36	0.53
3	A	982	940	0.66	13.80	0.23	0.37
4	A	414	396	164.90	0.88	0.73	0.85
5	B	3806	3644	53.46	29.17	0.75	0.86
6	B	1355	1297	97.99	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.716	-0.060
O2	0.000	-0.716	-0.060
H3	0.777	0.901	0.480
H4	-0.777	-0.901	0.480

	O1	O2	H3	H4
O1		1.4317	0.9642	1.8735
O2	1.4317		1.8735	0.9642
H3	0.9642	1.8735		2.3797
H4	1.8735	0.9642	2.3797

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-151.548853
Energy at 298.15K
HF Energy	-151.548853
Nuclear repulsion energy	37.022762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3846	3682	0.00
2	A_g	1559	1492	0.00
3	A_g	984	942	0.00
4	A_u	316i	303i	259.88
5	B_u	3855	3690	108.94
6	B_u	1262	1208	131.72

Atom	x (Å)	y (Å)
O1	0.000	0.721
O2	0.000	-0.721
H3	0.950	0.879
H4	-0.950	-0.879

	O1	O2	H3	H4
O1		1.4429	0.9626	1.8608
O2	1.4429		1.8608	0.9626
H3	0.9626	1.8608		2.5877
H4	1.8608	0.9626	2.5877

Number	Element	Mulliken
1	O	-0.241
2	O	-0.241
3	H	0.241
4	H	0.241

	x	y	z	Total
	0.000	0.000	1.817	1.817
CHELPG
AIM
ESP

	x	y	z
x	1.877	0.227	0.000
y	0.227	2.577	0.000
z	0.000	0.000	1.751

<r²>	18.434
(<r²>)^1/2	4.294

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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