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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	-151.173168
Energy at 298.15K	-151.175444
HF Energy	-150.778956
Nuclear repulsion energy	36.454868

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	3825	3592	14.59	79.52	0.16	0.27
2	A	1439	1352	0.01	6.46	0.55	0.71
3	A	906	851	1.17	8.75	0.18	0.30
4	A	374	351	235.61	0.66	0.65	0.79
5	B	3826	3594	71.23	22.86	0.75	0.86
6	B	1294	1215	118.65	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.736	-0.052
O2	0.000	-0.736	-0.052
H3	0.835	0.887	0.417
H4	-0.835	-0.887	0.417

	O1	O2	H3	H4
O1		1.4716	0.9699	1.8843
O2	1.4716		1.8843	0.9699
H3	0.9699	1.8843		2.4365
H4	1.8843	0.9699	2.4365

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

using model chemistry: MP2=FULL/6-31+G**

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	-151.171867
Energy at 298.15K
HF Energy	-150.777299
Nuclear repulsion energy	36.324330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3841	3607	0.00
2	A_g	1511	1419	0.00
3	A_g	903	848	0.00
4	A_u	306i	287i	320.59
5	B_u	3848	3614	107.94
6	B_u	1231	1156	151.10

Atom	x (Å)	y (Å)
O1	0.000	0.740
O2	0.000	-0.740
H3	0.961	0.870
H4	-0.961	-0.870

	O1	O2	H3	H4
O1		1.4809	0.9693	1.8751
O2	1.4809		1.8751	0.9693
H3	0.9693	1.8751		2.5920
H4	1.8751	0.9693	2.5920

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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