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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	-151.534266
Energy at 298.15K	-151.536559
HF Energy	-151.534266
Nuclear repulsion energy	37.238303

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	3806	3633	5.02	80.21	0.22	0.36
2	A	1529	1459	0.24	10.68	0.69	0.82
3	A	1001	955	2.16	14.78	0.26	0.42
4	A	362	345	245.20	6.27	0.75	0.86
5	B	3809	3635	30.04	37.48	0.75	0.86
6	B	1367	1305	105.77	2.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.715	-0.053
O2	0.000	-0.715	-0.053
H3	0.817	0.899	0.421
H4	-0.817	-0.899	0.421

	O1	O2	H3	H4
O1		1.4293	0.9624	1.8698
O2	1.4293		1.8698	0.9624
H3	0.9624	1.8698		2.4296
H4	1.8698	0.9624	2.4296

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

using model chemistry: mPW1PW91/6-311G*

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	-151.533194
Energy at 298.15K
HF Energy	-151.533194
Nuclear repulsion energy	37.086664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3843	3668	0.00
2	A_g	1616	1542	0.00
3	A_g	1000	955	0.00
4	A_u	261i	249i	366.84
5	B_u	3855	3680	64.54
6	B_u	1289	1230	143.58

Atom	x (Å)	y (Å)
O1	0.000	0.720
O2	0.000	-0.720
H3	0.948	0.878
H4	-0.948	-0.878

	O1	O2	H3	H4
O1		1.4403	0.9610	1.8580
O2	1.4403		1.8580	0.9610
H3	0.9610	1.8580		2.5840
H4	1.8580	0.9610	2.5840

Number	Element	Mulliken
1	O	-0.422
2	O	-0.422
3	H	0.422
4	H	0.422

	x	y	z	Total
	0.000	0.000	1.894	1.894
CHELPG
AIM
ESP

	x	y	z
x	1.349	0.325	0.000
y	0.325	1.991	0.000
z	0.000	0.000	0.914

<r²>	18.218
(<r²>)^1/2	4.268

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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