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	hartrees
Energy at 0K	-132.407750
Energy at 298.15K	-132.410793
HF Energy	-131.883288
Nuclear repulsion energy	63.635281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3079	0.47
2	A'	3152	2974	15.27
3	A'	1654	1561	5.57
4	A'	1517	1431	0.37
5	A'	1302	1228	7.39
6	A'	1052	992	0.27
7	A'	1003	947	50.12
8	A'	684	646	10.49
9	A"	3257	3072	10.51
10	A"	1123	1059	1.62
11	A"	995	938	0.73
12	A"	787	743	17.52

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.175	0.000
C2	0.000	0.748	0.000
C3	0.659	-0.531	0.000
H4	0.033	1.827	0.000
H5	1.034	-0.955	0.921
H6	1.034	-0.955	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2648	1.5651	2.1933	2.2501	2.2501
C2	1.2648		1.4386	1.0789	2.1951	2.1951
C3	1.5651	1.4386		2.4390	1.0813	1.0813
H4	2.1933	1.0789	2.4390		3.0965	3.0965
H5	2.2501	2.1951	1.0813	3.0965		1.8426
H6	2.2501	2.1951	1.0813	3.0965	1.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.414	N1	C2	H4	138.584
N1	C3	C2	49.586	N1	C3	H5	115.254
N1	C3	H6	115.254	C2	N1	C3	60.000
C2	C3	N1	49.586	C2	C3	H5	120.506
C2	C3	H6	120.506	C3	C2	H4	151.002
H5	C3	H6	116.860

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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