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	hartrees
Energy at 0K	-261.900541
Energy at 298.15K	-261.896051
HF Energy	-262.047051
Nuclear repulsion energy	163.208365

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	3167	0.18	92.91	0.10	0.18
2	A₁	1470	1411	10.52	18.12	0.38	0.55
3	A₁	1355	1301	4.06	13.76	0.16	0.27
4	A₁	1068	1025	0.80	5.18	0.41	0.59
5	A₁	1039	998	16.77	5.89	0.27	0.42
6	A₁	908	872	22.90	6.66	0.12	0.22
7	A₂	899	863	0.00	2.41	0.75	0.86
8	A₂	657	631	0.00	0.30	0.75	0.86
9	B₁	860	826	31.39	1.15	0.75	0.86
10	B₁	648	623	1.09	0.64	0.75	0.86
11	B₂	3285	3154	0.01	58.84	0.75	0.86
12	B₂	1598	1534	0.13	0.07	0.75	0.86
13	B₂	1211	1163	4.63	0.73	0.75	0.86
14	B₂	970	932	20.57	5.06	0.75	0.86
15	B₂	875	840	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	105.309	O1	N3	C5	105.309
N2	O1	N3	111.592	N2	C4	C5	108.895
N2	C4	H6	121.041	N3	C5	C4	108.895
N3	C5	H7	121.041	C4	C5	H7	130.063
C5	C4	H6	130.063

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)