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	hartrees
Energy at 0K	-261.985250
Energy at 298.15K
HF Energy	-261.985250
Nuclear repulsion energy	162.789523

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	3219	3174	0.02	107.77	0.11	0.19
2	A₁	1407	1387	14.03	14.17	0.36	0.53
3	A₁	1304	1286	2.66	19.93	0.07	0.12
4	A₁	1040	1026	1.74	5.70	0.35	0.52
5	A₁	1004	990	10.23	5.10	0.20	0.33
6	A₁	865	853	21.44	8.05	0.12	0.22
7	A₂	880	867	0.00	0.64	0.75	0.86
8	A₂	645	636	0.00	0.15	0.75	0.86
9	B₁	833	821	37.68	0.13	0.75	0.86
10	B₁	639	631	1.56	0.28	0.75	0.86
11	B₂	3205	3160	0.08	62.75	0.75	0.86
12	B₂	1523	1502	0.06	0.01	0.75	0.86
13	B₂	1165	1149	4.69	0.74	0.75	0.86
14	B₂	952	939	20.37	4.12	0.75	0.86
15	B₂	743	733	5.33	0.33	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.139	0.355
N3	-1.139	0.355
C4	0.710	-0.883
C5	-0.710	-0.883
H6	1.404	-1.711
H7	-1.404	-1.711

	O1	N2	N3	C4	C5	H6	H7
O1		1.3791	1.3791	2.1364	2.1364	3.1709	3.1709
N2	1.3791		2.2789	1.3107	2.2256	2.0831	3.2771
N3	1.3791	2.2789		2.2256	1.3107	3.2771	2.0831
C4	2.1364	1.3107	2.2256		1.4196	1.0806	2.2704
C5	2.1364	2.2256	1.3107	1.4196		2.2704	1.0806
H6	3.1709	2.0831	3.2771	1.0806	2.2704		2.8084
H7	3.1709	3.2771	2.0831	2.2704	1.0806	2.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.147	O1	N3	C5	105.147
N2	O1	N3	111.435	N2	C4	C5	109.136
N2	C4	H6	120.880	N3	C5	C4	109.136
N3	C5	H7	120.880	C4	C5	H7	129.984
C5	C4	H6	129.984

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/cc-pVTZ

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	-0.023
2	N	-0.047
3	N	-0.047
4	C	-0.058
5	C	-0.058
6	H	0.117
7	H	0.117

	x	y	z	Total
	0.000	0.000	-3.184	3.184
CHELPG
AIM
ESP

<r²>	72.695
(<r²>)^1/2	8.526

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)