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	hartrees
Energy at 0K	-132.365225
Energy at 298.15K	-132.368319
HF Energy	-131.853278
Nuclear repulsion energy	63.829492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3124	0.25
2	A'	3167	3000	15.24
3	A'	1755	1663	8.02
4	A'	1540	1459	0.01
5	A'	1352	1281	7.98
6	A'	1082	1025	0.06
7	A'	1036	982	45.93
8	A'	736	697	11.59
9	A"	3260	3088	15.97
10	A"	1138	1078	2.12
11	A"	1013	959	0.19
12	A"	822	778	13.21

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.169	0.000
C2	0.000	0.744	0.000
C3	0.654	-0.531	0.000
H4	0.042	1.822	0.000
H5	1.040	-0.956	0.920
H6	1.040	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2567	1.5604	2.1874	2.2560	2.2560
C2	1.2567		1.4329	1.0789	2.1947	2.1947
C3	1.5604	1.4329		2.4312	1.0843	1.0843
H4	2.1874	1.0789	2.4312		3.0915	3.0915
H5	2.2560	2.1947	1.0843	3.0915		1.8399
H6	2.2560	2.1947	1.0843	3.0915	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.575	N1	C2	H4	138.835
N1	C3	C2	49.425	N1	C3	H5	115.920
N1	C3	H6	115.920	C2	N1	C3	60.000
C2	C3	N1	49.425	C2	C3	H5	120.733
C2	C3	H6	120.733	C3	C2	H4	150.589
H5	C3	H6	116.083

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

using model chemistry: CCD/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: CCD/6-31G(2df,p)

States and conformations

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