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	hartrees
Energy at 0K	-261.794263
Energy at 298.15K
HF Energy	-261.794263
Nuclear repulsion energy	164.319278

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	3317	3167	1.34	102.98	0.10	0.19
2	A₁	1493	1425	12.83	22.01	0.26	0.41
3	A₁	1370	1308	3.56	20.16	0.06	0.11
4	A₁	1077	1028	15.50	3.67	0.71	0.83
5	A₁	1072	1024	11.59	10.09	0.07	0.13
6	A₁	936	894	22.06	4.15	0.13	0.22
7	A₂	908	867	0.00	0.29	0.75	0.86
8	A₂	661	631	0.00	0.18	0.75	0.86
9	B₁	864	825	46.19	0.00	0.75	0.86
10	B₁	663	633	1.13	0.49	0.75	0.86
11	B₂	3303	3154	0.51	59.72	0.75	0.86
12	B₂	1617	1544	0.00	0.13	0.75	0.86
13	B₂	1209	1155	4.75	0.64	0.75	0.86
14	B₂	977	932	14.37	3.92	0.75	0.86
15	B₂	943	901	9.50	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.117
N2	1.122	0.358
N3	-1.122	0.358
C4	0.709	-0.879
C5	-0.709	-0.879
H6	1.409	-1.701
H7	-1.409	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3545	1.3545	2.1175	2.1175	3.1504	3.1504
N2	1.3545		2.2445	1.3040	2.2098	2.0790	3.2632
N3	1.3545	2.2445		2.2098	1.3040	3.2632	2.0790
C4	2.1175	1.3040	2.2098		1.4181	1.0800	2.2723
C5	2.1175	2.2098	1.3040	1.4181		2.2723	1.0800
H6	3.1504	2.0790	3.2632	1.0800	2.2723		2.8184
H7	3.1504	3.2632	2.0790	2.2723	1.0800	2.8184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.578	O1	N3	C5	105.578
N2	O1	N3	111.893	N2	C4	C5	108.475
N2	C4	H6	121.114	N3	C5	C4	108.475
N3	C5	H7	121.114	C4	C5	H7	130.411
C5	C4	H6	130.411

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/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	-0.194
3	N	-0.194
4	C	-0.098
5	C	-0.098
6	H	0.198
7	H	0.198

	x	y	z	Total
	0.000	0.000	-3.466	3.466
CHELPG
AIM
ESP

<r²>	72.020
(<r²>)^1/2	8.486

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)