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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	-151.111062
Energy at 298.15K	-151.113363
HF Energy	-150.762918
Nuclear repulsion energy	37.031136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3559	12.55
2	A	1527	1411	0.44
3	A	1021	943	1.64
4	A	370	342	224.52
5	B	3852	3558	56.02
6	B	1392	1285	128.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.720	-0.055
O2	0.000	-0.720	-0.055
H3	0.815	0.892	0.437
H4	-0.815	-0.892	0.437

	O1	O2	H3	H4
O1		1.4390	0.9673	1.8714
O2	1.4390		1.8714	0.9673
H3	0.9673	1.8714		2.4163
H4	1.8714	0.9673	2.4163

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

using model chemistry: CID/6-31G*

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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	hartrees
Energy at 0K	-151.109783
Energy at 298.15K
HF Energy	-150.761345
Nuclear repulsion energy	36.877894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3876	3580	0.00
2	A_g	1613	1490	0.00
3	A_g	1019	941	0.00
4	A_u	277i	256i	335.03
5	B_u	3884	3588	101.26
6	B_u	1306	1206	160.57

Atom	x (Å)	y (Å)
O1	0.000	0.725
O2	0.000	-0.725
H3	0.955	0.872
H4	-0.955	-0.872

	O1	O2	H3	H4
O1		1.4496	0.9666	1.8607
O2	1.4496		1.8607	0.9666
H3	0.9666	1.8607		2.5868
H4	1.8607	0.9666	2.5868

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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