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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	-151.532092
Energy at 298.15K	-151.534379
HF Energy	-151.532092
Nuclear repulsion energy	37.065630

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	3813	3672	12.40	72.76	0.19	0.32
2	A	1467	1413	0.01	8.72	0.68	0.81
3	A	972	936	1.38	13.76	0.26	0.41
4	A	364	351	210.16	5.75	0.75	0.86
5	B	3812	3671	53.62	32.46	0.75	0.86
6	B	1319	1271	99.90	2.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.719	-0.054
O2	0.000	-0.719	-0.054
H3	0.815	0.893	0.431
H4	-0.815	-0.893	0.431

	O1	O2	H3	H4
O1		1.4387	0.9642	1.8710
O2	1.4387		1.8710	0.9642
H3	0.9642	1.8710		2.4185
H4	1.8710	0.9642	2.4185

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

using model chemistry: B3PW91/6-311G**

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	-151.530883
Energy at 298.15K
HF Energy	-151.530883
Nuclear repulsion energy	36.923287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3845	3704	0.00
2	A_g	1547	1490	0.00
3	A_g	973	937	0.00
4	A_u	274i	264i	315.12
5	B_u	3851	3709	99.69
6	B_u	1248	1202	133.22

Atom	x (Å)	y (Å)
O1	0.000	0.724
O2	0.000	-0.724
H3	0.951	0.874
H4	-0.951	-0.874

	O1	O2	H3	H4
O1		1.4489	0.9630	1.8600
O2	1.4489		1.8600	0.9630
H3	0.9630	1.8600		2.5835
H4	1.8600	0.9630	2.5835

Number	Element	Mulliken
1	O	-0.277
2	O	-0.277
3	H	0.277
4	H	0.277

	x	y	z	Total
	0.000	0.000	1.798	1.798
CHELPG
AIM
ESP

	x	y	z
x	1.426	0.314	0.000
y	0.314	2.065	0.000
z	0.000	0.000	1.024

<r²>	18.294
(<r²>)^1/2	4.277

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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