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	hartrees
Energy at 0K	-261.950655
Energy at 298.15K
HF Energy	-261.631016
Nuclear repulsion energy	163.715617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3293	3293	0.90	103.43	0.09	0.16
2	A₁	1440	1440	18.98	15.79	0.35	0.51
3	A₁	1338	1338	1.69	26.76	0.02	0.04
4	A₁	1067	1067	0.70	4.67	0.20	0.33
5	A₁	1034	1034	15.81	8.34	0.12	0.22
6	A₁	899	899	19.87	6.83	0.10	0.18
7	A₂	917	917	0.00	0.03	0.75	0.86
8	A₂	658	658	0.00	0.11	0.75	0.86
9	B₁	865	865	39.97	0.08	0.75	0.86
10	B₁	655	655	1.76	0.22	0.75	0.86
11	B₂	3280	3280	0.56	55.38	0.75	0.86
12	B₂	1560	1560	0.04	0.01	0.75	0.86
13	B₂	1204	1204	4.40	0.45	0.75	0.86
14	B₂	967	967	19.53	2.68	0.75	0.86
15	B₂	860	860	2.97	0.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.130	0.355
N3	-1.130	0.355
C4	0.707	-0.881
C5	-0.707	-0.881
H6	1.402	-1.701
H7	-1.402	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3676	1.3676	2.1267	2.1267	3.1548	3.1548
N2	1.3676		2.2601	1.3057	2.2140	2.0739	3.2616
N3	1.3676	2.2601		2.2140	1.3057	3.2616	2.0739
C4	2.1267	1.3057	2.2140		1.4145	1.0751	2.2632
C5	2.1267	2.2140	1.3057	1.4145		2.2632	1.0751
H6	3.1548	2.0739	3.2616	1.0751	2.2632		2.8038
H7	3.1548	3.2616	2.0739	2.2632	1.0751	2.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.385	O1	N3	C5	105.385
N2	O1	N3	111.443	N2	C4	C5	108.894
N2	C4	H6	120.856	N3	C5	C4	108.894
N3	C5	H7	120.856	C4	C5	H7	130.250
C5	C4	H6	130.250

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.298
2	N	-0.417
3	N	-0.417
4	C	0.365
5	C	0.365
6	H	0.201
7	H	0.201

	x	y	z	Total
	0.000	0.000	-3.402	3.402
CHELPG
AIM
ESP

<r²>	72.449
(<r²>)^1/2	8.512

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)