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	hartrees
Energy at 0K	-260.583501
Energy at 298.15K
HF Energy	-260.583501
Nuclear repulsion energy	158.510354

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	3307	3191	3.83	86.94	0.10	0.19
2	A₁	1373	1325	14.57	16.61	0.50	0.66
3	A₁	1299	1253	3.35	12.78	0.19	0.32
4	A₁	1047	1010	0.00	4.77	0.24	0.39
5	A₁	955	921	2.84	4.77	0.50	0.67
6	A₁	836	807	10.38	10.24	0.12	0.22
7	A₂	945	911	0.00	2.56	0.75	0.86
8	A₂	653	630	0.00	0.40	0.75	0.86
9	B₁	880	849	49.38	1.25	0.75	0.86
10	B₁	584	563	0.76	0.68	0.75	0.86
11	B₂	3292	3176	0.01	55.47	0.75	0.86
12	B₂	1515	1462	5.72	0.09	0.75	0.86
13	B₂	1209	1166	10.73	0.89	0.75	0.86
14	B₂	966	932	13.92	5.23	0.75	0.86
15	B₂	744	718	0.60	0.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.184
N2	1.192	0.336
N3	-1.192	0.336
C4	0.716	-0.891
C5	-0.716	-0.891
H6	1.371	-1.745
H7	-1.371	-1.745

	O1	N2	N3	C4	C5	H6	H7
O1		1.4629	1.4629	2.1956	2.1956	3.2344	3.2344
N2	1.4629		2.3839	1.3163	2.2687	2.0890	3.3014
N3	1.4629	2.3839		2.2687	1.3163	3.3014	2.0890
C4	2.1956	1.3163	2.2687		1.4322	1.0761	2.2549
C5	2.1956	2.2687	1.3163	1.4322		2.2549	1.0761
H6	3.2344	2.0890	3.3014	1.0761	2.2549		2.7415
H7	3.2344	3.3014	2.0890	2.2549	1.0761	2.7415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.245	O1	N3	C5	104.245
N2	O1	N3	109.127	N2	C4	C5	111.192
N2	C4	H6	121.337	N3	C5	C4	111.192
N3	C5	H7	121.337	C4	C5	H7	127.471
C5	C4	H6	127.471

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/3-21G

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	-0.186
2	N	-0.182
3	N	-0.182
4	C	0.019
5	C	0.019
6	H	0.256
7	H	0.256

	x	y	z	Total
	0.000	0.000	-3.763	3.763
CHELPG
AIM
ESP

<r²>	75.700
(<r²>)^1/2	8.701

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)