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	hartrees
Energy at 0K	-131.302112
Energy at 298.15K	-131.304872
HF Energy	-131.015330
Nuclear repulsion energy	61.375514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3227	3.80
2	A'	3235	3045	39.23
3	A'	1766	1662	4.45
4	A'	1417	1334	19.12
5	A'	1053	991	1.57
6	A'	829	780	8.32
7	A'	636	599	99.31
8	A"	3364	3166	9.68
9	A"	1169	1100	36.08
10	A"	1039	978	18.10
11	A"	786	740	4.99
12	A"	527	496	2.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.959	0.000
C2	-0.038	-0.505	0.643
C3	-0.038	-0.505	-0.643
H4	0.957	1.256	0.000
H5	-0.118	-0.955	1.609
H6	-0.118	-0.955	-1.609

	N1	C2	C3	H4	H5	H6
N1		1.5990	1.5990	1.0382	2.5014	2.5014
C2	1.5990		1.2852	2.1219	1.0687	2.2972
C3	1.5990	1.2852		2.1219	2.2972	1.0687
H4	1.0382	2.1219	2.1219		2.9376	2.9376
H5	2.5014	1.0687	2.2972	2.9376		3.2175
H6	2.5014	2.2972	1.0687	2.9376	3.2175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.304	N1	C2	H5	138.467
N1	C3	C2	66.304	N1	C3	H6	138.467
C2	N1	C3	47.392	C2	N1	H4	105.153
C2	C3	H6	154.698	C3	N1	H4	105.153
C3	C2	H5	154.698

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

using model chemistry: CISD/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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