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	hartrees
Energy at 0K	-261.772230
Energy at 298.15K
HF Energy	-261.772230
Nuclear repulsion energy	164.362994

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	3319	3170	1.57	102.14	0.10	0.19
2	A₁	1495	1428	12.98	21.88	0.26	0.41
3	A₁	1371	1310	3.51	19.99	0.06	0.11
4	A₁	1079	1030	23.70	5.42	0.44	0.61
5	A₁	1075	1027	4.26	8.51	0.07	0.13
6	A₁	938	896	21.26	3.91	0.13	0.22
7	A₂	909	868	0.00	0.28	0.75	0.86
8	A₂	661	631	0.00	0.18	0.75	0.86
9	B₁	865	826	46.88	0.00	0.75	0.86
10	B₁	664	634	1.10	0.50	0.75	0.86
11	B₂	3305	3157	0.62	59.03	0.75	0.86
12	B₂	1619	1547	0.00	0.13	0.75	0.86
13	B₂	1210	1156	4.74	0.63	0.75	0.86
14	B₂	977	934	12.22	3.93	0.75	0.86
15	B₂	951	909	11.73	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.116
N2	1.122	0.358
N3	-1.122	0.358
C4	0.709	-0.879
C5	-0.709	-0.879
H6	1.410	-1.701
H7	-1.410	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3536	1.3536	2.1168	2.1168	3.1498	3.1498
N2	1.3536		2.2435	1.3041	2.2095	2.0792	3.2632
N3	1.3536	2.2435		2.2095	1.3041	3.2632	2.0792
C4	2.1168	1.3041	2.2095		1.4180	1.0803	2.2726
C5	2.1168	2.2095	1.3041	1.4180		2.2726	1.0803
H6	3.1498	2.0792	3.2632	1.0803	2.2726		2.8194
H7	3.1498	3.2632	2.0792	2.2726	1.0803	2.8194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.578	O1	N3	C5	105.578
N2	O1	N3	111.938	N2	C4	C5	108.453
N2	C4	H6	121.108	N3	C5	C4	108.453
N3	C5	H7	121.108	C4	C5	H7	130.439
C5	C4	H6	130.439

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/6-31+G**

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	0.188
2	N	-0.190
3	N	-0.190
4	C	-0.105
5	C	-0.105
6	H	0.202
7	H	0.202

	x	y	z	Total
	0.000	0.000	-3.459	3.459
CHELPG
AIM
ESP

<r²>	71.991
(<r²>)^1/2	8.485

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)