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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	-151.546133
Energy at 298.15K	-151.548481
HF Energy	-151.546133
Nuclear repulsion energy	37.430803

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	3857	3857	21.93	92.05	0.12	0.21
2	A	1477	1477	0.34	5.95	0.40	0.57
3	A	1049	1049	0.67	14.79	0.23	0.38
4	A	407	407	170.23	1.23	0.74	0.85
5	B	3857	3857	73.16	29.27	0.75	0.86
6	B	1377	1377	103.80	1.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.709	-0.060
O2	0.000	-0.709	-0.060
H3	0.773	0.905	0.480
H4	-0.773	-0.905	0.480

	O1	O2	H3	H4
O1		1.4178	0.9631	1.8689
O2	1.4178		1.8689	0.9631
H3	0.9631	1.8689		2.3794
H4	1.8689	0.9631	2.3794

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-151.544110
Energy at 298.15K
HF Energy	-151.544110
Nuclear repulsion energy	37.290303

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_g	3890	3890	0.00	108.05	0.21	0.35
2	A_g	1575	1575	0.00	4.30	0.54	0.70
3	A_g	1049	1049	0.00	17.77	0.23	0.37
4	A_u	309i	309i	271.32	0.00	0.00	0.00
5	B_u	3899	3899	139.97	0.00	0.00	0.00
6	B_u	1280	1280	136.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)
O1	0.000	0.714
O2	0.000	-0.714
H3	0.947	0.881
H4	-0.947	-0.881

	O1	O2	H3	H4
O1		1.4279	0.9617	1.8553
O2	1.4279		1.8553	0.9617
H3	0.9617	1.8553		2.5875
H4	1.8553	0.9617	2.5875

Number	Element	Mulliken
1	O	-0.265
2	O	-0.265
3	H	0.265
4	H	0.265

	x	y	z	Total
	0.000	0.000	1.859	1.859
CHELPG
AIM
ESP

	x	y	z
x	1.825	0.244	0.000
y	0.244	2.523	0.000
z	0.000	0.000	1.681

<r²>	18.276
(<r²>)^1/2	4.275

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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