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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	-151.427270
Energy at 298.15K	-151.429547
HF Energy	-151.297099
Nuclear repulsion energy	36.593983

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	3803	3617	13.37	88.37	0.15	0.27
2	A	1445	1374	0.05	6.64	0.57	0.73
3	A	922	877	1.12	17.41	0.22	0.36
4	A	370	352	229.71	0.77	0.63	0.78
5	B	3803	3617	69.56	26.51	0.75	0.86
6	B	1299	1235	103.51	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.731	-0.053
O2	0.000	-0.731	-0.053
H3	0.828	0.897	0.423
H4	-0.828	-0.897	0.423

	O1	O2	H3	H4
O1		1.4626	0.9692	1.8878
O2	1.4626		1.8878	0.9692
H3	0.9692	1.8878		2.4412
H4	1.8878	0.9692	2.4412

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

using model chemistry: B2PLYP=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	-151.426020
Energy at 298.15K
HF Energy	-151.295636
Nuclear repulsion energy	36.453079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3825	3637	0.00
2	A_g	1522	1448	0.00
3	A_g	918	873	0.00
4	A_u	293i	278i	317.98
5	B_u	3831	3644	110.27
6	B_u	1233	1172	136.58

Atom	x (Å)	y (Å)
O1	0.000	0.736
O2	0.000	-0.736
H3	0.958	0.879
H4	-0.958	-0.879

	O1	O2	H3	H4
O1		1.4727	0.9684	1.8777
O2	1.4727		1.8777	0.9684
H3	0.9684	1.8777		2.5997
H4	1.8777	0.9684	2.5997

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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