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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	-151.347986
Energy at 298.15K	-151.350286
HF Energy	-150.838821
Nuclear repulsion energy	36.792972

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	3787	3609	17.45	96.55	0.08	0.16
2	A	1422	1355	0.28	6.29	0.25	0.39
3	A	927	883	0.46	7.77	0.13	0.22
4	A	385	367	163.60	1.09	0.75	0.86
5	B	3788	3609	63.07	22.43	0.75	0.86
6	B	1320	1258	112.45	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.727	-0.059
O2	0.000	-0.727	-0.059
H3	0.793	0.888	0.470
H4	-0.793	-0.888	0.470

	O1	O2	H3	H4
O1		1.4536	0.9668	1.8754
O2	1.4536		1.8754	0.9668
H3	0.9668	1.8754		2.3813
H4	1.8754	0.9668	2.3813

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

using model chemistry: MP2/aug-cc-pVTZ

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	-151.346218
Energy at 298.15K
HF Energy	-150.836773
Nuclear repulsion energy	36.654933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3806	3627	0.00
2	A_g	1514	1443	0.00
3	A_g	927	883	0.00
4	A_u	307i	293i	249.11
5	B_u	3815	3636	109.02
6	B_u	1241	1182	139.58

Atom	x (Å)	y (Å)
O1	0.000	0.732
O2	0.000	-0.732
H3	0.957	0.866
H4	-0.957	-0.866

	O1	O2	H3	H4
O1		1.4637	0.9660	1.8624
O2	1.4637		1.8624	0.9660
H3	0.9660	1.8624		2.5808
H4	1.8624	0.9660	2.5808

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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