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	hartrees
Energy at 0K	-260.512680
Energy at 298.15K
HF Energy	-260.512680
Nuclear repulsion energy	159.389680

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	3340	3188	5.88	82.71	0.10	0.18
2	A₁	1400	1336	15.17	16.52	0.45	0.62
3	A₁	1315	1255	4.93	12.55	0.20	0.34
4	A₁	1061	1013	0.02	4.83	0.26	0.41
5	A₁	976	932	3.65	5.13	0.46	0.63
6	A₁	862	823	11.36	9.60	0.12	0.22
7	A₂	961	917	0.00	2.27	0.75	0.86
8	A₂	661	631	0.00	0.37	0.75	0.86
9	B₁	893	852	57.27	0.95	0.75	0.86
10	B₁	597	570	0.69	0.73	0.75	0.86
11	B₂	3323	3172	0.21	52.32	0.75	0.86
12	B₂	1537	1467	5.84	0.14	0.75	0.86
13	B₂	1215	1160	12.03	0.79	0.75	0.86
14	B₂	976	931	13.75	5.31	0.75	0.86
15	B₂	790	754	0.70	0.45	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.175
N2	1.182	0.339
N3	-1.182	0.339
C4	0.714	-0.889
C5	-0.714	-0.889
H6	1.372	-1.738
H7	-1.372	-1.738

	O1	N2	N3	C4	C5	H6	H7
O1		1.4478	1.4478	2.1836	2.1836	3.2203	3.2203
N2	1.4478		2.3637	1.3135	2.2583	2.0856	3.2920
N3	1.4478	2.3637		2.2583	1.3135	3.2920	2.0856
C4	2.1836	1.3135	2.2583		1.4278	1.0749	2.2526
C5	2.1836	2.2583	1.3135	1.4278		2.2526	1.0749
H6	3.2203	2.0856	3.2920	1.0749	2.2526		2.7446
H7	3.2203	3.2920	2.0856	2.2526	1.0749	2.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.413	O1	N3	C5	104.413
N2	O1	N3	109.431	N2	C4	C5	110.872
N2	C4	H6	121.356	N3	C5	C4	110.872
N3	C5	H7	121.356	C4	C5	H7	127.772
C5	C4	H6	127.772

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/3-21G

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	-0.195
2	N	-0.184
3	N	-0.184
4	C	-0.008
5	C	-0.008
6	H	0.290
7	H	0.290

	x	y	z	Total
	0.000	0.000	-3.858	3.858
CHELPG
AIM
ESP

<r²>	75.089
(<r²>)^1/2	8.665

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)