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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-2776.548234
Energy at 298.15K	-2776.552592
HF Energy	-2776.548234
Nuclear repulsion energy	237.050183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2021	1828	300.78
2	A'	1009	913	181.89
3	A'	891	806	516.76
4	A'	519	469	1.86
5	A'	294	266	0.38
6	A"	162	146	0.12

Atom	x (Å)	y (Å)
Br1	-0.682	-0.796
O2	0.000	0.851
N3	1.379	0.838
O4	1.777	1.899

	Br1	O2	N3	O4
Br1		1.7831	2.6304	3.6484
O2	1.7831		1.3792	2.0627
N3	2.6304	1.3792		1.1333
O4	3.6484	2.0627	1.1333

All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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	-2776.551198
Energy at 298.15K	-2776.555819
HF Energy	-2776.551198
Nuclear repulsion energy	247.021101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1972	1784	290.62
2	A'	1009	913	148.50
3	A'	862	780	196.27
4	A'	650	588	2.88
5	A'	254	230	0.43
6	A"	341	308	1.60

Atom	x (Å)	y (Å)
Br1	0.000	0.907
O2	-0.862	-0.674
N3	-0.144	-1.813
O4	0.988	-1.705

	Br1	O2	N3	O4
Br1		1.8007	2.7235	2.7926
O2	1.8007		1.3460	2.1176
N3	2.7235	1.3460		1.1369
O4	2.7926	2.1176	1.1369

Number	Element	Mulliken
1	Br	0.350
2	O	-0.444
3	N	0.396
4	O	-0.301

	x	y	z	Total
	-0.458	-1.315	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	6.303	1.991	0.000
y	1.991	6.799	0.000
z	0.000	0.000	4.187

<r²>	138.059
(<r²>)^1/2	11.750