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	hartrees
Energy at 0K	-261.693610
Energy at 298.15K
HF Energy	-260.643586
Nuclear repulsion energy	163.840510

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	3328	3328	1.63	99.68	0.08	0.16
2	A₁	1429	1429	25.85	6.82	0.75	0.85
3	A₁	1291	1291	1.31	22.41	0.04	0.08
4	A₁	1092	1092	0.14	6.73	0.25	0.40
5	A₁	1053	1053	18.31	8.03	0.18	0.31
6	A₁	923	923	10.98	4.45	0.12	0.21
7	A₂	911	911	0.00	0.11	0.75	0.86
8	A₂	658	658	0.00	0.20	0.75	0.86
9	B₁	867	867	41.50	0.01	0.75	0.86
10	B₁	673	673	2.15	0.09	0.75	0.86
11	B₂	3313	3313	1.37	48.53	0.75	0.86
12	B₂	1500	1500	0.25	0.65	0.75	0.86
13	B₂	1191	1191	5.48	0.01	0.75	0.86
14	B₂	973	973	13.89	1.50	0.75	0.86
15	B₂	950	950	2.87	2.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.120
N2	1.127	0.363
N3	-1.127	0.363
C4	0.699	-0.887
C5	-0.699	-0.887
H6	1.400	-1.698
H7	-1.400	-1.698

	O1	N2	N3	C4	C5	H6	H7
O1		1.3583	1.3583	2.1258	2.1258	3.1473	3.1473
N2	1.3583		2.2548	1.3212	2.2133	2.0792	3.2613
N3	1.3583	2.2548		2.2133	1.3212	3.2613	2.0792
C4	2.1258	1.3212	2.2133		1.3984	1.0721	2.2505
C5	2.1258	2.2133	1.3212	1.3984		2.2505	1.0721
H6	3.1473	2.0792	3.2613	1.0721	2.2505		2.8000
H7	3.1473	3.2613	2.0792	2.2505	1.0721	2.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.991	O1	N3	C5	104.991
N2	O1	N3	112.198	N2	C4	C5	108.910
N2	C4	H6	120.269	N3	C5	C4	108.910
N3	C5	H7	120.269	C4	C5	H7	130.821
C5	C4	H6	130.821

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: MP2=FULL/Def2TZVPP

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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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)