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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	-33.045729
Energy at 298.15K	-33.048042
HF Energy	-33.045729
Nuclear repulsion energy	23.341299

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	3838	3838	6.94	100.48	0.18	0.30
2	A	1489	1489	0.65	10.82	0.71	0.83
3	A	1028	1028	1.52	17.25	0.27	0.42
4	A	385	385	221.62	10.96	0.75	0.86
5	B	3840	3840	32.35	43.24	0.75	0.86
6	B	1346	1346	93.20	3.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.055
O2	0.000	-0.720	-0.055
H3	0.815	0.902	0.444
H4	-0.815	-0.902	0.444

	O1	O2	H3	H4
O1		1.4406	0.9729	1.8831
O2	1.4406		1.8831	0.9729
H3	0.9729	1.8831		2.4317
H4	1.8831	0.9729	2.4317

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

using model chemistry: wB97X-D/CEP-31G*

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	-33.044340
Energy at 298.15K
HF Energy	-33.044340
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3867	3867	0.00
2	A_g	1570	1570	0.00
3	A_g	1032	1032	0.00
4	A_u	293i	293i	349.21
5	B_u	3878	3878	70.29
6	B_u	1259	1259	130.81

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.959	0.879
H4	-0.959	-0.879

	O1	O2	H3	H4
O1		1.4508	0.9717	1.8696
O2	1.4508		1.8696	0.9717
H3	0.9717	1.8696		2.6027
H4	1.8696	0.9717	2.6027

Number	Element	Mulliken
1	O	-0.390
2	O	-0.390
3	H	0.390
4	H	0.390

	x	y	z	Total
	0.000	0.000	1.938	1.938
CHELPG
AIM
ESP

	x	y	z
x	1.424	0.325	0.000
y	0.325	2.201	0.000
z	0.000	0.000	0.894

<r²>	16.327
(<r²>)^1/2	4.041

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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