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	hartrees
Energy at 0K	-261.998101
Energy at 298.15K
HF Energy	-261.998101
Nuclear repulsion energy	160.866125

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	3207	3181	0.00	100.89	0.10	0.19
2	A₁	1400	1389	12.06	15.38	0.47	0.64
3	A₁	1293	1282	2.63	14.83	0.14	0.24
4	A₁	1036	1027	0.69	6.71	0.39	0.56
5	A₁	977	969	8.84	4.49	0.32	0.49
6	A₁	842	835	20.10	9.02	0.12	0.22
7	A₂	852	845	0.00	2.55	0.75	0.86
8	A₂	629	624	0.00	0.34	0.75	0.86
9	B₁	821	815	29.74	1.60	0.75	0.86
10	B₁	618	613	1.05	0.53	0.75	0.86
11	B₂	3194	3168	0.19	65.20	0.75	0.86
12	B₂	1515	1502	0.15	0.02	0.75	0.86
13	B₂	1165	1156	4.98	0.83	0.75	0.86
14	B₂	933	925	19.28	5.00	0.75	0.86
15	B₂	715	709	5.60	0.37	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.147
N2	1.159	0.355
N3	-1.159	0.355
C4	0.715	-0.891
C5	-0.715	-0.891
H6	1.410	-1.728
H7	-1.410	-1.728

	O1	N2	N3	C4	C5	H6	H7
O1		1.4033	1.4033	2.1591	2.1591	3.2019	3.2019
N2	1.4033		2.3174	1.3220	2.2501	2.0981	3.3072
N3	1.4033	2.3174		2.2501	1.3220	3.3072	2.0981
C4	2.1591	1.3220	2.2501		1.4305	1.0882	2.2845
C5	2.1591	2.2501	1.3220	1.4305		2.2845	1.0882
H6	3.2019	2.0981	3.3072	1.0882	2.2845		2.8203
H7	3.2019	3.3072	2.0981	2.2845	1.0882	2.8203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.747	O1	N3	C5	104.747
N2	O1	N3	111.311	N2	C4	C5	109.598
N2	C4	H6	120.718	N3	C5	C4	109.598
N3	C5	H7	120.718	C4	C5	H7	129.684
C5	C4	H6	129.684

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/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	-0.176
2	N	-0.112
3	N	-0.112
4	C	0.040
5	C	0.040
6	H	0.160
7	H	0.160

	x	y	z	Total
	0.000	0.000	-3.237	3.237
CHELPG
AIM
ESP

<r²>	73.895
(<r²>)^1/2	8.596

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)