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	hartrees
Energy at 0K	-132.244065
Energy at 298.15K	-132.246780
HF Energy	-131.785284
Nuclear repulsion energy	62.513452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3235	1.62
2	A'	3322	3187	31.05
3	A'	1757	1686	5.45
4	A'	1389	1332	12.41
5	A'	1090	1046	2.28
6	A'	888	852	18.64
7	A'	539	517	64.99
8	A"	3315	3180	12.59
9	A"	1172	1124	35.23
10	A"	970	931	14.07
11	A"	710	681	2.91
12	A"	574	551	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.907	0.000
C2	-0.038	-0.479	0.648
C3	-0.038	-0.479	-0.648
H4	0.950	1.219	0.000
H5	-0.118	-0.909	1.642
H6	-0.118	-0.909	-1.642

	N1	C2	C3	H4	H5	H6
N1		1.5301	1.5301	1.0359	2.4501	2.4501
C2	1.5301		1.2962	2.0689	1.0863	2.3317
C3	1.5301	1.2962		2.0689	2.3317	1.0863
H4	1.0359	2.0689	2.0689		2.8931	2.8931
H5	2.4501	1.0863	2.3317	2.8931		3.2843
H6	2.4501	2.3317	1.0863	2.8931	3.2843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.941	N1	C2	H5	138.291
N1	C3	C2	64.941	N1	C3	H6	138.291
C2	N1	C3	50.118	C2	N1	H4	105.854
C2	C3	H6	156.227	C3	N1	H4	105.854
C3	C2	H5	156.227

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

using model chemistry: QCISD/cc-pVDZ

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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