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	hartrees
Energy at 0K	-132.326339
Energy at 298.15K	-132.329395
HF Energy	-131.854825
Nuclear repulsion energy	63.237496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3276	0.68
2	A'	3154	3154	20.38
3	A'	1753	1753	8.68
4	A'	1519	1519	0.12
5	A'	1331	1331	7.72
6	A'	1062	1062	0.23
7	A'	1013	1013	47.85
8	A'	695	695	11.72
9	A"	3250	3250	18.13
10	A"	1110	1110	2.08
11	A"	987	987	0.45
12	A"	788	788	18.36

Atom	x (Å)	y (Å)	z (Å)
N1	-0.873	-0.167	0.000
C2	0.000	0.749	0.000
C3	0.662	-0.538	0.000
H4	0.042	1.837	0.000
H5	1.048	-0.965	0.929
H6	1.048	-0.965	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2659	1.5789	2.2038	2.2778	2.2778
C2	1.2659		1.4480	1.0889	2.2138	2.2138
C3	1.5789	1.4480		2.4554	1.0926	1.0926
H4	2.2038	1.0889	2.4554		3.1192	3.1192
H5	2.2778	2.2138	1.0926	3.1192		1.8575
H6	2.2778	2.2138	1.0926	3.1192	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.790	N1	C2	H4	138.631
N1	C3	C2	49.210	N1	C3	H5	115.798
N1	C3	H6	115.798	C2	N1	C3	60.000
C2	C3	N1	49.210	C2	C3	H5	120.595
C2	C3	H6	120.595	C3	C2	H4	150.579
H5	C3	H6	116.429

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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