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	hartrees
Energy at 0K	-262.083383
Energy at 298.15K
HF Energy	-262.083383
Nuclear repulsion energy	165.041289

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	3300	3300	0.56	99.94	0.09	0.16
2	A₁	1482	1482	12.63	19.93	0.23	0.37
3	A₁	1369	1369	4.05	19.18	0.06	0.11
4	A₁	1077	1077	22.93	5.24	0.46	0.63
5	A₁	1068	1068	2.15	6.97	0.09	0.16
6	A₁	938	938	20.88	4.49	0.12	0.22
7	A₂	927	927	0.00	0.66	0.75	0.86
8	A₂	671	671	0.00	0.05	0.75	0.86
9	B₁	875	875	39.77	0.00	0.75	0.86
10	B₁	672	672	1.77	0.30	0.75	0.86
11	B₂	3285	3285	0.23	53.59	0.75	0.86
12	B₂	1612	1612	0.02	0.12	0.75	0.86
13	B₂	1211	1211	4.09	0.61	0.75	0.86
14	B₂	982	982	18.83	4.05	0.75	0.86
15	B₂	937	937	7.45	0.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.113
N2	1.116	0.356
N3	-1.116	0.356
C4	0.707	-0.875
C5	-0.707	-0.875
H6	1.405	-1.694
H7	-1.405	-1.694

	O1	N2	N3	C4	C5	H6	H7
O1		1.3490	1.3490	2.1098	2.1098	3.1390	3.1390
N2	1.3490		2.2325	1.2968	2.1994	2.0699	3.2490
N3	1.3490	2.2325		2.1994	1.2968	3.2490	2.0699
C4	2.1098	1.2968	2.1994		1.4135	1.0762	2.2647
C5	2.1098	2.1994	1.2968	1.4135		2.2647	1.0762
H6	3.1390	2.0699	3.2490	1.0762	2.2647		2.8091
H7	3.1390	3.2490	2.0699	2.2647	1.0762	2.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.753	O1	N3	C5	105.753
N2	O1	N3	111.680	N2	C4	C5	108.407
N2	C4	H6	121.170	N3	C5	C4	108.407
N3	C5	H7	121.170	C4	C5	H7	130.423
C5	C4	H6	130.423

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.001
2	N	-0.079
3	N	-0.079
4	C	-0.053
5	C	-0.053
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.000	0.000	-3.290	3.290
CHELPG
AIM
ESP

<r²>	71.313
(<r²>)^1/2	8.445

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)