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	hartrees
Energy at 0K	-262.105780
Energy at 298.15K
HF Energy	-262.105780
Nuclear repulsion energy	162.895214

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	3169	0.06	115.43	0.08	0.16
2	A₁	1457	1409	15.27	16.87	0.29	0.45
3	A₁	1335	1292	2.60	26.52	0.03	0.05
4	A₁	1062	1027	2.04	4.87	0.26	0.42
5	A₁	1024	991	17.46	8.88	0.11	0.19
6	A₁	890	860	19.71	6.20	0.10	0.19
7	A₂	889	859	0.00	0.07	0.75	0.86
8	A₂	649	628	0.00	0.11	0.75	0.86
9	B₁	854	826	41.93	0.02	0.75	0.86
10	B₁	644	623	1.46	0.24	0.75	0.86
11	B₂	3260	3154	0.00	64.37	0.75	0.86
12	B₂	1568	1517	0.00	0.04	0.75	0.86
13	B₂	1189	1150	4.44	0.65	0.75	0.86
14	B₂	955	924	19.94	2.66	0.75	0.86
15	B₂	842	815	4.22	0.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.128
N2	1.137	0.357
N3	-1.137	0.357
C4	0.711	-0.884
C5	-0.711	-0.884
H6	1.412	-1.712
H7	-1.412	-1.712

	O1	N2	N3	C4	C5	H6	H7
O1		1.3737	1.3737	2.1339	2.1339	3.1718	3.1718
N2	1.3737		2.2741	1.3122	2.2262	2.0877	3.2830
N3	1.3737	2.2741		2.2262	1.3122	3.2830	2.0877
C4	2.1339	1.3122	2.2262		1.4221	1.0849	2.2785
C5	2.1339	2.2262	1.3122	1.4221		2.2785	1.0849
H6	3.1718	2.0877	3.2830	1.0849	2.2785		2.8230
H7	3.1718	3.2830	2.0877	2.2785	1.0849	2.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.189	O1	N3	C5	105.189
N2	O1	N3	111.733	N2	C4	C5	108.944
N2	C4	H6	120.842	N3	C5	C4	108.944
N3	C5	H7	120.842	C4	C5	H7	130.214
C5	C4	H6	130.214

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/aug-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	-0.480
2	N	-0.230
3	N	-0.230
4	C	0.740
5	C	0.740
6	H	-0.270
7	H	-0.270

	x	y	z	Total
	0.000	0.000	-3.365	3.365
CHELPG
AIM
ESP

<r²>	72.843
(<r²>)^1/2	8.535

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)