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	hartrees
Energy at 0K	-132.389101
Energy at 298.15K	-132.392206
HF Energy	-131.853827
Nuclear repulsion energy	64.015869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3327	0.16
2	A'	3194	3194	14.70
3	A'	1782	1782	8.29
4	A'	1549	1549	0.01
5	A'	1363	1363	8.06
6	A'	1084	1084	0.33
7	A'	1038	1038	47.59
8	A'	747	747	11.95
9	A"	3287	3287	15.19
10	A"	1146	1146	2.03
11	A"	1023	1023	0.13
12	A"	830	830	13.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.168	0.000
C2	0.000	0.741	0.000
C3	0.652	-0.531	0.000
H4	0.044	1.816	0.000
H5	1.038	-0.953	0.918
H6	1.038	-0.953	-0.918

	N1	C2	C3	H4	H5	H6
N1		1.2522	1.5567	2.1807	2.2508	2.2508
C2	1.2522		1.4290	1.0759	2.1880	2.1880
C3	1.5567	1.4290		2.4240	1.0812	1.0812
H4	2.1807	1.0759	2.4240		3.0813	3.0813
H5	2.2508	2.1880	1.0812	3.0813		1.8353
H6	2.2508	2.1880	1.0812	3.0813	1.8353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.633	N1	C2	H4	138.882
N1	C3	C2	49.367	N1	C3	H5	115.965
N1	C3	H6	115.965	C2	N1	C3	60.000
C2	C3	N1	49.367	C2	C3	H5	120.677
C2	C3	H6	120.677	C3	C2	H4	150.485
H5	C3	H6	116.148

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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