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	hartrees
Energy at 0K	-132.418309
Energy at 298.15K	-132.421397
HF Energy	-131.884962
Nuclear repulsion energy	63.980498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	0.31
2	A'	3154	3154	18.65
3	A'	1777	1777	9.78
4	A'	1541	1541	0.29
5	A'	1349	1349	8.38
6	A'	1082	1082	0.12
7	A'	1028	1028	49.46
8	A'	726	726	12.90
9	A"	3247	3247	15.27
10	A"	1133	1133	1.97
11	A"	1009	1009	0.32
12	A"	810	810	17.78

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.165	0.000
C2	0.000	0.740	0.000
C3	0.654	-0.532	0.000
H4	0.042	1.817	0.000
H5	1.037	-0.956	0.918
H6	1.037	-0.956	-0.918

	N1	C2	C3	H4	H5	H6
N1		1.2501	1.5605	2.1787	2.2533	2.2533
C2	1.2501		1.4308	1.0780	2.1896	2.1896
C3	1.5605	1.4308		2.4281	1.0813	1.0813
H4	2.1787	1.0780	2.4281		3.0859	3.0859
H5	2.2533	2.1896	1.0813	3.0859		1.8368
H6	2.2533	2.1896	1.0813	3.0859	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.829	N1	C2	H4	138.602
N1	C3	C2	49.171	N1	C3	H5	115.880
N1	C3	H6	115.880	C2	N1	C3	60.000
C2	C3	N1	49.171	C2	C3	H5	120.664
C2	C3	H6	120.664	C3	C2	H4	150.569
H5	C3	H6	116.276

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

using model chemistry: MP3/6-311+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: MP3/6-311+G(3df,2p)

States and conformations

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