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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	-151.626743
Energy at 298.15K	-151.629042
HF Energy	-151.626743
Nuclear repulsion energy	36.860117

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	3766	3649	12.80	88.71	0.13	0.23
2	A	1439	1394	0.57	5.67	0.44	0.61
3	A	950	920	0.83	14.62	0.23	0.37
4	A	381	369	168.38	4.15	0.74	0.85
5	B	3764	3647	53.08	30.26	0.75	0.86
6	B	1327	1286	101.25	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.725	-0.058
O2	0.000	-0.725	-0.058
H3	0.790	0.903	0.466
H4	-0.790	-0.903	0.466

	O1	O2	H3	H4
O1		1.4490	0.9650	1.8841
O2	1.4490		1.8841	0.9650
H3	0.9650	1.8841		2.4008
H4	1.8841	0.9650	2.4008

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

using model chemistry: B3LYP/cc-pVQZ

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	-151.625106
Energy at 298.15K
HF Energy	-151.625106
Nuclear repulsion energy	36.708487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3798	3680	0.00
2	A_g	1532	1485	0.00
3	A_g	951	921	0.00
4	A_u	293i	284i	261.66
5	B_u	3805	3686	101.98
6	B_u	1242	1203	132.10

Atom	x (Å)	y (Å)
O1	0.000	0.730
O2	0.000	-0.730
H3	0.952	0.881
H4	-0.952	-0.881

	O1	O2	H3	H4
O1		1.4602	0.9637	1.8711
O2	1.4602		1.8711	0.9637
H3	0.9637	1.8711		2.5938
H4	1.8711	0.9637	2.5938

Number	Element	Mulliken
1	O	-0.267
2	O	-0.267
3	H	0.267
4	H	0.267

	x	y	z	Total
	0.000	0.000	1.777	1.777
CHELPG
AIM
ESP

	x	y	z
x	1.786	0.263	0.000
y	0.263	2.552	0.000
z	0.000	0.000	1.533

<r²>	18.614
(<r²>)^1/2	4.314

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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