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	hartrees
Energy at 0K	-262.152356
Energy at 298.15K
HF Energy	-262.152356
Nuclear repulsion energy	163.938371

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	3272	3272	0.35	104.66	0.09	0.17
2	A₁	1454	1454	12.62	19.90	0.25	0.39
3	A₁	1348	1348	4.13	19.73	0.06	0.11
4	A₁	1056	1056	2.06	3.87	0.34	0.50
5	A₁	1039	1039	16.11	6.39	0.19	0.32
6	A₁	902	902	24.91	6.63	0.12	0.22
7	A₂	920	920	0.00	0.75	0.75	0.86
8	A₂	663	663	0.00	0.05	0.75	0.86
9	B₁	867	867	38.82	0.00	0.75	0.86
10	B₁	654	654	1.96	0.28	0.75	0.86
11	B₂	3259	3259	0.13	56.48	0.75	0.86
12	B₂	1587	1587	0.02	0.11	0.75	0.86
13	B₂	1206	1206	4.44	0.64	0.75	0.86
14	B₂	974	974	21.78	3.99	0.75	0.86
15	B₂	857	857	3.60	0.49	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.124
N2	1.128	0.353
N3	-1.128	0.353
C4	0.710	-0.878
C5	-0.710	-0.878
H6	1.403	-1.701
H7	-1.403	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3663	1.3663	2.1238	2.1238	3.1543	3.1543
N2	1.3663		2.2557	1.2997	2.2115	2.0724	3.2594
N3	1.3663	2.2557		2.2115	1.2997	3.2594	2.0724
C4	2.1238	1.2997	2.2115		1.4193	1.0765	2.2674
C5	2.1238	2.2115	1.2997	1.4193		2.2674	1.0765
H6	3.1543	2.0724	3.2594	1.0765	2.2674		2.8058
H7	3.1543	3.2594	2.0724	2.2674	1.0765	2.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.590	O1	N3	C5	105.590
N2	O1	N3	111.277	N2	C4	C5	108.771
N2	C4	H6	121.137	N3	C5	C4	108.771
N3	C5	H7	121.137	C4	C5	H7	130.091
C5	C4	H6	130.091

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYPultrafine/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	-0.023
2	N	-0.074
3	N	-0.074
4	C	-0.070
5	C	-0.070
6	H	0.156
7	H	0.156

	x	y	z	Total
	0.000	0.000	-3.381	3.381
CHELPG
AIM
ESP

<r²>	72.193
(<r²>)^1/2	8.497

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)