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	hartrees
Energy at 0K	-262.087269
Energy at 298.15K
HF Energy	-262.087269
Nuclear repulsion energy	163.141628

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	3276	3276	0.63	109.19	0.08	0.15
2	A₁	1456	1456	13.84	21.07	0.22	0.36
3	A₁	1341	1341	3.90	24.70	0.04	0.08
4	A₁	1053	1053	2.56	3.85	0.31	0.47
5	A₁	1036	1036	16.56	8.81	0.09	0.17
6	A₁	899	899	23.24	6.46	0.10	0.19
7	A₂	907	907	0.00	0.08	0.75	0.86
8	A₂	656	656	0.00	0.11	0.75	0.86
9	B₁	855	855	40.33	0.03	0.75	0.86
10	B₁	649	649	1.80	0.28	0.75	0.86
11	B₂	3263	3263	0.26	59.40	0.75	0.86
12	B₂	1579	1579	0.00	0.06	0.75	0.86
13	B₂	1189	1189	4.42	0.57	0.75	0.86
14	B₂	965	965	21.14	2.61	0.75	0.86
15	B₂	859	859	3.25	0.33	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.128
N2	1.134	0.356
N3	-1.134	0.356
C4	0.713	-0.882
C5	-0.713	-0.882
H6	1.412	-1.711
H7	-1.412	-1.711

	O1	N2	N3	C4	C5	H6	H7
O1		1.3712	1.3712	2.1323	2.1323	3.1701	3.1701
N2	1.3712		2.2673	1.3077	2.2232	2.0855	3.2790
N3	1.3712	2.2673		2.2232	1.3077	3.2790	2.0855
C4	2.1323	1.3077	2.2232		1.4258	1.0842	2.2808
C5	2.1323	2.2232	1.3077	1.4258		2.2808	1.0842
H6	3.1701	2.0855	3.2790	1.0842	2.2808		2.8239
H7	3.1701	3.2790	2.0855	2.2808	1.0842	2.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.468	O1	N3	C5	105.468
N2	O1	N3	111.529	N2	C4	C5	108.768
N2	C4	H6	121.084	N3	C5	C4	108.768
N3	C5	H7	121.084	C4	C5	H7	130.149
C5	C4	H6	130.149

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	-0.205
2	N	0.117
3	N	0.117
4	C	1.020
5	C	1.020
6	H	-1.034
7	H	-1.034

	x	y	z	Total
	0.000	0.000	-3.437	3.437
CHELPG
AIM
ESP

<r²>	72.856
(<r²>)^1/2	8.536

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)