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	hartrees
Energy at 0K	-262.047052
Energy at 298.15K
HF Energy	-262.047052
Nuclear repulsion energy	163.206774

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	3298	3159	0.18	92.91	0.10	0.18
2	A₁	1470	1408	10.52	18.12	0.38	0.55
3	A₁	1355	1298	4.06	13.76	0.16	0.27
4	A₁	1068	1023	0.80	5.18	0.41	0.59
5	A₁	1039	995	16.77	5.89	0.27	0.42
6	A₁	908	870	22.90	6.66	0.12	0.22
7	A₂	899	861	0.00	2.41	0.75	0.86
8	A₂	657	630	0.00	0.30	0.75	0.86
9	B₁	860	824	31.39	1.15	0.75	0.86
10	B₁	648	621	1.09	0.64	0.75	0.86
11	B₂	3285	3147	0.01	58.84	0.75	0.86
12	B₂	1598	1530	0.13	0.07	0.75	0.86
13	B₂	1211	1161	4.63	0.73	0.75	0.86
14	B₂	970	929	20.57	5.06	0.75	0.86
15	B₂	875	838	4.77	0.32	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.127
N2	1.135	0.355
N3	-1.135	0.355
C4	0.711	-0.881
C5	-0.711	-0.881
H6	1.407	-1.709
H7	-1.407	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3723	1.3723	2.1305	2.1305	3.1654	3.1654
N2	1.3723		2.2697	1.3072	2.2222	2.0819	3.2742
N3	1.3723	2.2697		2.2222	1.3072	3.2742	2.0819
C4	2.1305	1.3072	2.2222		1.4227	1.0808	2.2739
C5	2.1305	2.2222	1.3072	1.4227		2.2739	1.0808
H6	3.1654	2.0819	3.2742	1.0808	2.2739		2.8134
H7	3.1654	3.2742	2.0819	2.2739	1.0808	2.8134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.306	O1	N3	C5	105.306
N2	O1	N3	111.580	N2	C4	C5	108.903
N2	C4	H6	121.053	N3	C5	C4	108.903
N3	C5	H7	121.053	C4	C5	H7	130.044
C5	C4	H6	130.044

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYPultrafine/6-31G*

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	-0.198
2	N	-0.104
3	N	-0.104
4	C	0.015
5	C	0.015
6	H	0.188
7	H	0.188

	x	y	z	Total
	0.000	0.000	-3.353	3.353
CHELPG
AIM
ESP

<r²>	72.339
(<r²>)^1/2	8.505

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)