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	hartrees
Energy at 0K	-132.428315
Energy at 298.15K	-132.431397
HF Energy	-131.887412
Nuclear repulsion energy	63.887775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3113	0.32
2	A'	3142	3007	18.76
3	A'	1748	1673	9.15
4	A'	1537	1470	0.28
5	A'	1338	1280	7.92
6	A'	1078	1031	0.17
7	A'	1025	981	48.50
8	A'	714	683	12.63
9	A"	3233	3094	14.66
10	A"	1127	1079	2.08
11	A"	1005	962	0.42
12	A"	811	776	17.34

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.166	0.000
C2	0.000	0.742	0.000
C3	0.655	-0.532	0.000
H4	0.042	1.820	0.000
H5	1.036	-0.956	0.920
H6	1.036	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2533	1.5622	2.1829	2.2534	2.2534
C2	1.2533		1.4329	1.0787	2.1915	2.1915
C3	1.5622	1.4329		2.4308	1.0818	1.0818
H4	2.1829	1.0787	2.4308		3.0887	3.0887
H5	2.2534	2.1915	1.0818	3.0887		1.8391
H6	2.2534	2.1915	1.0818	3.0887	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.759	N1	C2	H4	138.680
N1	C3	C2	49.241	N1	C3	H5	115.728
N1	C3	H6	115.728	C2	N1	C3	60.000
C2	C3	N1	49.241	C2	C3	H5	120.625
C2	C3	H6	120.625	C3	C2	H4	150.561
H5	C3	H6	116.427

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

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

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