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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	-151.503042
Energy at 298.15K	-151.505358
HF Energy	-151.503042
Nuclear repulsion energy	37.129310

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	3836	3669	14.72	87.33	0.15	0.26
2	A	1467	1404	0.07	6.85	0.58	0.73
3	A	994	951	1.13	17.58	0.24	0.39
4	A	390	373	223.23	0.86	0.67	0.80
5	B	3835	3669	71.07	28.51	0.75	0.86
6	B	1329	1271	99.69	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.717	-0.054
O2	0.000	-0.717	-0.054
H3	0.813	0.897	0.435
H4	-0.813	-0.897	0.435

	O1	O2	H3	H4
O1		1.4338	0.9658	1.8720
O2	1.4338		1.8720	0.9658
H3	0.9658	1.8720		2.4204
H4	1.8720	0.9658	2.4204

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

using model chemistry: B1B95/6-31+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	-151.501560
Energy at 298.15K
HF Energy	-151.501560
Nuclear repulsion energy	36.985895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3867	3699	0.00
2	A_g	1549	1482	0.00
3	A_g	992	949	0.00
4	A_u	300i	287i	321.03
5	B_u	3873	3705	122.03
6	B_u	1253	1199	134.95

Atom	x (Å)	y (Å)
O1	0.000	0.722
O2	0.000	-0.722
H3	0.952	0.877
H4	-0.952	-0.877

	O1	O2	H3	H4
O1		1.4439	0.9646	1.8611
O2	1.4439		1.8611	0.9646
H3	0.9646	1.8611		2.5892
H4	1.8611	0.9646	2.5892

Number	Element	Mulliken
1	O	-0.367
2	O	-0.367
3	H	0.367
4	H	0.367

	x	y	z	Total
	0.000	0.000	1.837	1.837
CHELPG
AIM
ESP

	x	y	z
x	1.616	0.225	0.000
y	0.225	2.347	0.000
z	0.000	0.000	1.464

<r²>	18.484
(<r²>)^1/2	4.299

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

using model chemistry: B1B95/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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