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	hartrees
Energy at 0K	-260.645063
Energy at 298.15K
HF Energy	-260.645063
Nuclear repulsion energy	167.124396

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	3428	3121	0.01	90.25	0.08	0.16
2	A₁	1645	1498	10.21	38.37	0.08	0.15
3	A₁	1474	1342	6.19	19.56	0.10	0.18
4	A₁	1160	1056	45.58	6.54	0.24	0.38
5	A₁	1110	1011	0.15	2.43	0.04	0.08
6	A₁	1004	914	34.68	3.49	0.11	0.20
7	A₂	1039	946	0.00	0.29	0.75	0.86
8	A₂	715	651	0.00	0.02	0.75	0.86
9	B₁	978	890	38.17	0.37	0.75	0.86
10	B₁	700	638	2.02	0.69	0.75	0.86
11	B₂	3415	3109	0.11	50.74	0.75	0.86
12	B₂	1794	1633	0.00	0.73	0.75	0.86
13	B₂	1336	1217	2.07	0.92	0.75	0.86
14	B₂	1127	1026	0.30	0.34	0.75	0.86
15	B₂	1053	959	31.24	2.95	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.098
N2	1.097	0.350
N3	-1.097	0.350
C4	0.714	-0.862
C5	-0.714	-0.862
H6	1.406	-1.674
H7	-1.406	-1.674

	O1	N2	N3	C4	C5	H6	H7
O1		1.3278	1.3278	2.0856	2.0856	3.1079	3.1079
N2	1.3278		2.1939	1.2707	2.1787	2.0471	3.2187
N3	1.3278	2.1939		2.1787	1.2707	3.2187	2.0471
C4	2.0856	1.2707	2.1787		1.4275	1.0671	2.2700
C5	2.0856	2.1787	1.2707	1.4275		2.2700	1.0671
H6	3.1079	2.0471	3.2187	1.0671	2.2700		2.8120
H7	3.1079	3.2187	2.0471	2.2700	1.0671	2.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.743	O1	N3	C5	106.743
N2	O1	N3	111.414	N2	C4	C5	107.551
N2	C4	H6	122.004	N3	C5	C4	107.551
N3	C5	H7	122.004	C4	C5	H7	130.446
C5	C4	H6	130.446

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/aug-cc-pVTZ

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	-0.150
2	N	-0.388
3	N	-0.388
4	C	-0.185
5	C	-0.185
6	H	0.648
7	H	0.648

	x	y	z	Total
	0.000	0.000	-3.681	3.681
CHELPG
AIM
ESP

<r²>	70.266
(<r²>)^1/2	8.382

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)