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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	-151.502076
Energy at 298.15K	-151.504370
HF Energy	-151.502076
Nuclear repulsion energy	37.144451

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	3835	3649	9.25	90.04	0.18	0.30
2	A	1474	1403	0.44	8.64	0.64	0.78
3	A	1004	955	1.68	11.74	0.27	0.42
4	A	368	350	200.43	6.69	0.75	0.86
5	B	3836	3650	41.82	36.28	0.75	0.86
6	B	1344	1279	112.05	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.056
O2	0.000	-0.717	-0.056
H3	0.808	0.890	0.444
H4	-0.808	-0.890	0.444

	O1	O2	H3	H4
O1		1.4337	0.9658	1.8668
O2	1.4337		1.8668	0.9658
H3	0.9658	1.8668		2.4044
H4	1.8668	0.9658	2.4044

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

using model chemistry: mPW1PW91/6-31G**

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	-151.500752
Energy at 298.15K
HF Energy	-151.500752
Nuclear repulsion energy	36.988198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3869	3682	0.00
2	A_g	1568	1492	0.00
3	A_g	1007	958	0.00
4	A_u	278i	264i	307.67
5	B_u	3879	3691	86.85
6	B_u	1267	1206	144.45

Atom	x (Å)	y (Å)
O1	0.000	0.722
O2	0.000	-0.722
H3	0.953	0.868
H4	-0.953	-0.868

	O1	O2	H3	H4
O1		1.4449	0.9645	1.8544
O2	1.4449		1.8544	0.9645
H3	0.9645	1.8544		2.5789
H4	1.8544	0.9645	2.5789

Number	Element	Mulliken
1	O	-0.350
2	O	-0.350
3	H	0.350
4	H	0.350

	x	y	z	Total
	0.000	0.000	1.831	1.831
CHELPG
AIM
ESP

	x	y	z
x	1.362	0.325	0.000
y	0.325	2.007	0.000
z	0.000	0.000	0.947

<r²>	18.136
(<r²>)^1/2	4.259

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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