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	hartrees
Energy at 0K	-262.040031
Energy at 298.15K
HF Energy	-262.040031
Nuclear repulsion energy	160.809946

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	3191	3191	0.23	121.94	0.09	0.16
2	A₁	1386	1386	15.44	16.19	0.31	0.47
3	A₁	1281	1281	2.42	27.46	0.03	0.06
4	A₁	1021	1021	1.31	6.03	0.22	0.35
5	A₁	973	973	10.27	6.60	0.11	0.19
6	A₁	832	832	21.09	9.70	0.10	0.18
7	A₂	866	866	0.00	0.07	0.75	0.86
8	A₂	631	631	0.00	0.13	0.75	0.86
9	B₁	817	817	40.86	0.00	0.75	0.86
10	B₁	619	619	1.73	0.21	0.75	0.86
11	B₂	3179	3179	0.07	67.71	0.75	0.86
12	B₂	1498	1498	0.00	0.02	0.75	0.86
13	B₂	1144	1144	4.98	0.64	0.75	0.86
14	B₂	928	928	19.31	2.40	0.75	0.86
15	B₂	700	700	4.42	0.40	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.148
N2	1.157	0.355
N3	-1.157	0.355
C4	0.717	-0.891
C5	-0.717	-0.891
H6	1.415	-1.730
H7	-1.415	-1.730

	O1	N2	N3	C4	C5	H6	H7
O1		1.4026	1.4026	2.1612	2.1612	3.2065	3.2065
N2	1.4026		2.3146	1.3219	2.2507	2.1007	3.3112
N3	1.4026	2.3146		2.2507	1.3219	3.3112	2.1007
C4	2.1612	1.3219	2.2507		1.4336	1.0912	2.2910
C5	2.1612	2.2507	1.3219	1.4336		2.2910	1.0912
H6	3.2065	2.1007	3.3112	1.0912	2.2910		2.8305
H7	3.2065	3.3112	2.1007	2.2910	1.0912	2.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.939	O1	N3	C5	104.939
N2	O1	N3	111.195	N2	C4	C5	109.464
N2	C4	H6	120.740	N3	C5	C4	109.464
N3	C5	H7	120.740	C4	C5	H7	129.796
C5	C4	H6	129.796

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/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	-0.156
2	N	0.055
3	N	0.055
4	C	1.157
5	C	1.157
6	H	-1.134
7	H	-1.134

	x	y	z	Total
	0.000	0.000	-3.390	3.390
CHELPG
AIM
ESP

<r²>	74.537
(<r²>)^1/2	8.633

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)