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	hartrees
Energy at 0K	-132.424849
Energy at 298.15K	-132.427915
HF Energy	-131.885168
Nuclear repulsion energy	63.787481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3108	0.62
2	A'	3138	2998	19.41
3	A'	1725	1649	9.81
4	A'	1533	1465	0.17
5	A'	1329	1270	9.27
6	A'	1069	1022	0.15
7	A'	1019	973	51.09
8	A'	701	670	11.51
9	A"	3227	3084	17.17
10	A"	1126	1076	1.80
11	A"	999	954	0.33
12	A"	798	762	17.03

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.168	0.000
C2	0.000	0.744	0.000
C3	0.656	-0.533	0.000
H4	0.043	1.821	0.000
H5	1.038	-0.956	0.919
H6	1.038	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2565	1.5645	2.1863	2.2557	2.2557
C2	1.2565		1.4355	1.0784	2.1937	2.1937
C3	1.5645	1.4355		2.4330	1.0817	1.0817
H4	2.1863	1.0784	2.4330		3.0904	3.0904
H5	2.2557	2.1937	1.0817	3.0904		1.8389
H6	2.2557	2.1937	1.0817	3.0904	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.708	N1	C2	H4	138.757
N1	C3	C2	49.292	N1	C3	H5	115.745
N1	C3	H6	115.745	C2	N1	C3	60.000
C2	C3	N1	49.292	C2	C3	H5	120.613
C2	C3	H6	120.613	C3	C2	H4	150.535
H5	C3	H6	116.422

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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