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	hartrees
Energy at 0K	-132.305490
Energy at 298.15K	-132.308384
HF Energy	-131.828273
Nuclear repulsion energy	63.885376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3241	6.21
2	A'	3457	3187	2.94
3	A'	1847	1703	10.42
4	A'	1414	1303	15.31
5	A'	1136	1047	12.15
6	A'	953	879	29.84
7	A'	615	567	82.69
8	A"	3393	3128	21.56
9	A"	1210	1115	42.02
10	A"	1042	961	16.73
11	A"	822	758	6.64
12	A"	659	608	3.54

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.885	0.000
C2	-0.036	-0.472	0.632
C3	-0.036	-0.472	-0.632
H4	0.916	1.234	0.000
H5	-0.120	-0.885	1.611
H6	-0.120	-0.885	-1.611

	N1	C2	C3	H4	H5	H6
N1		1.4970	1.4970	1.0131	2.3950	2.3950
C2	1.4970		1.2638	2.0528	1.0658	2.2819
C3	1.4970	1.2638		2.0528	2.2819	1.0658
H4	1.0131	2.0528	2.0528		2.8562	2.8562
H5	2.3950	1.0658	2.2819	2.8562		3.2213
H6	2.3950	2.2819	1.0658	2.8562	3.2213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.032	N1	C2	H5	137.668
N1	C3	C2	65.032	N1	C3	H6	137.668
C2	N1	C3	49.936	C2	N1	H4	108.180
C2	C3	H6	156.680	C3	N1	H4	108.180
C3	C2	H5	156.680

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: CISD/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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