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	hartrees
Energy at 0K	-132.419507
Energy at 298.15K	-132.422590
HF Energy	-131.885581
Nuclear repulsion energy	63.902197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3043	0.55
2	A'	3145	2936	19.19
3	A'	1752	1636	8.82
4	A'	1540	1437	0.15
5	A'	1342	1253	9.02
6	A'	1078	1007	0.15
7	A'	1028	960	49.62
8	A'	717	670	11.76
9	A"	3235	3021	17.05
10	A"	1133	1058	1.99
11	A"	1006	940	0.35
12	A"	808	754	17.32

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.166	0.000
C2	0.000	0.742	0.000
C3	0.655	-0.532	0.000
H4	0.044	1.819	0.000
H5	1.036	-0.956	0.919
H6	1.036	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2531	1.5618	2.1828	2.2533	2.2533
C2	1.2531		1.4326	1.0782	2.1912	2.1912
C3	1.5618	1.4326		2.4297	1.0814	1.0814
H4	2.1828	1.0782	2.4297		3.0874	3.0874
H5	2.2533	2.1912	1.0814	3.0874		1.8376
H6	2.2533	2.1912	1.0814	3.0874	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.753	N1	C2	H4	138.755
N1	C3	C2	49.247	N1	C3	H5	115.779
N1	C3	H6	115.779	C2	N1	C3	60.000
C2	C3	N1	49.247	C2	C3	H5	120.654
C2	C3	H6	120.654	C3	C2	H4	150.492
H5	C3	H6	116.346

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: CCD/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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)