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	hartrees
Energy at 0K	-260.645578
Energy at 298.15K
HF Energy	-260.645578
Nuclear repulsion energy	167.126187

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	3428	3101	0.01	90.04	0.08	0.16
2	A₁	1645	1488	10.28	38.59	0.08	0.15
3	A₁	1474	1334	6.23	19.66	0.10	0.18
4	A₁	1160	1049	45.56	6.56	0.23	0.38
5	A₁	1110	1004	0.15	2.46	0.04	0.08
6	A₁	1003	908	34.54	3.49	0.11	0.20
7	A₂	1039	940	0.00	0.32	0.75	0.86
8	A₂	715	647	0.00	0.02	0.75	0.86
9	B₁	977	884	38.08	0.36	0.75	0.86
10	B₁	700	633	2.00	0.70	0.75	0.86
11	B₂	3414	3088	0.11	50.64	0.75	0.86
12	B₂	1794	1622	0.00	0.72	0.75	0.86
13	B₂	1336	1208	2.06	0.91	0.75	0.86
14	B₂	1127	1020	0.29	0.33	0.75	0.86
15	B₂	1053	953	31.27	2.92	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.098
N2	1.097	0.350
N3	-1.097	0.350
C4	0.714	-0.862
C5	-0.714	-0.862
H6	1.406	-1.673
H7	-1.406	-1.673

	O1	N2	N3	C4	C5	H6	H7
O1		1.3277	1.3277	2.0856	2.0856	3.1079	3.1079
N2	1.3277		2.1939	1.2708	2.1787	2.0470	3.2188
N3	1.3277	2.1939		2.1787	1.2708	3.2188	2.0470
C4	2.0856	1.2708	2.1787		1.4275	1.0671	2.2702
C5	2.0856	2.1787	1.2708	1.4275		2.2702	1.0671
H6	3.1079	2.0470	3.2188	1.0671	2.2702		2.8127
H7	3.1079	3.2188	2.0470	2.2702	1.0671	2.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.742	O1	N3	C5	106.742
N2	O1	N3	111.419	N2	C4	C5	107.549
N2	C4	H6	121.986	N3	C5	C4	107.549
N3	C5	H7	121.986	C4	C5	H7	130.466
C5	C4	H6	130.466

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/daug-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	-0.431
2	N	-0.869
3	N	-0.869
4	C	-0.101
5	C	-0.101
6	H	1.186
7	H	1.186

	x	y	z	Total
	0.000	0.000	-3.677	3.677
CHELPG
AIM
ESP

<r²>	70.262
(<r²>)^1/2	8.382

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)