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	hartrees
Energy at 0K	-132.001525
Energy at 298.15K	-132.004080
HF Energy	-131.693978
Nuclear repulsion energy	61.116428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3233	2.14
2	A'	3260	3097	39.38
3	A'	1693	1609	4.17
4	A'	1368	1300	15.66
5	A'	1039	987	1.47
6	A'	790	751	15.39
7	A'	559	531	98.81
8	A"	3343	3176	6.72
9	A"	1134	1077	39.11
10	A"	1022	971	19.52
11	A"	698	663	6.64
12	A"	414	393	1.47

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.952	0.000
C2	-0.034	-0.504	0.652
C3	-0.034	-0.504	-0.652
H4	0.952	1.281	0.000
H5	-0.154	-0.948	1.625
H6	-0.154	-0.948	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5957	1.5957	1.0398	2.5026	2.5026
C2	1.5957		1.3035	2.1415	1.0758	2.3222
C3	1.5957	1.3035		2.1415	2.3222	1.0758
H4	1.0398	2.1415	2.1415		2.9716	2.9716
H5	2.5026	1.0758	2.3222	2.9716		3.2492
H6	2.5026	2.3222	1.0758	2.9716	3.2492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.893	N1	C2	H5	138.204
N1	C3	C2	65.893	N1	C3	H6	138.204
C2	N1	C3	48.214	C2	N1	H4	106.791
C2	C3	H6	154.732	C3	N1	H4	106.791
C3	C2	H5	154.732

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

using model chemistry: MP2=FULL/6-31G

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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