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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	-151.243767
Energy at 298.15K	-151.246043
HF Energy	-150.798526
Nuclear repulsion energy	36.268885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3750	3666
2	A	1408	1376
3	A	841	823
4	A	385	377
5	B	3750	3667
6	B	1300	1271

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.740	-0.059
O2	0.000	-0.740	-0.059
H3	0.798	0.898	0.473
H4	-0.798	-0.898	0.473

	O1	O2	H3	H4
O1		1.4805	0.9719	1.8980
O2	1.4805		1.8980	0.9719
H3	0.9719	1.8980		2.4016
H4	1.8980	0.9719	2.4016

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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	-151.241910
Energy at 298.15K
HF Energy	-150.796410
Nuclear repulsion energy	36.114060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3774	3690
2	A_g	1512	1478
3	A_g	837	818
4	A_u	308i	301i
5	B_u	3783	3699
6	B_u	1222	1195

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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