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	hartrees
Energy at 0K	-131.316894
Energy at 298.15K	-131.319479
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	3242	2.90
2	A'	3143	3001	43.92
3	A'	1678	1602	4.61
4	A'	1385	1322	17.57
5	A'	1038	991	3.27
6	A'	777	742	6.65
7	A'	578	551	94.56
8	A"	3336	3185	7.37
9	A"	1120	1070	32.29
10	A"	1023	976	21.09
11	A"	722	689	3.91
12	A"	421	402	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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