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	hartrees
Energy at 0K	-131.316894
Energy at 298.15K	-131.319472
HF Energy	-131.012146
Nuclear repulsion energy	60.649062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3219	2.90
2	A'	3143	2980	43.92
3	A'	1678	1590	4.61
4	A'	1385	1313	17.57
5	A'	1038	984	3.27
6	A'	777	737	6.65
7	A'	578	548	94.56
8	A"	3336	3162	7.37
9	A"	1120	1062	32.29
10	A"	1023	969	21.09
11	A"	722	684	3.91
12	A"	421	399	1.62

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.980	0.000
C2	-0.037	-0.514	0.648
C3	-0.037	-0.514	-0.648
H4	0.976	1.243	0.000
H5	-0.133	-0.967	1.614
H6	-0.133	-0.967	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.6281	1.6281	1.0465	2.5308	2.5308
C2	1.6281		1.2963	2.1286	1.0712	2.3090
C3	1.6281	1.2963		2.1286	2.3090	1.0712
H4	1.0465	2.1286	2.1286		2.9525	2.9525
H5	2.5308	1.0712	2.3090	2.9525		3.2276
H6	2.5308	2.3090	1.0712	2.9525	3.2276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.540	N1	C2	H5	138.364
N1	C3	C2	66.540	N1	C3	H6	138.364
C2	N1	C3	46.920	C2	N1	H4	103.321
C2	C3	H6	154.357	C3	N1	H4	103.321
C3	C2	H5	154.357

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

using model chemistry: MP2=FULL/3-21G*

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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