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	hartrees
Energy at 0K	-132.268639
Energy at 298.15K	-132.271275
HF Energy	-131.784033
Nuclear repulsion energy	62.275064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3353	3216
2	A'	3290	3155
3	A'	1718	1648
4	A'	1375	1318
5	A'	1069	1025
6	A'	865	830
7	A'	507	486
8	A"	3298	3163
9	A"	1157	1109
10	A"	950	911
11	A"	674	646
12	A"	536	514

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.912	0.000
C2	-0.037	-0.481	0.651
C3	-0.037	-0.481	-0.651
H4	0.955	1.216	0.000
H5	-0.123	-0.913	1.645
H6	-0.123	-0.913	-1.645

	N1	C2	C3	H4	H5	H6
N1		1.5377	1.5377	1.0378	2.4586	2.4586
C2	1.5377		1.3017	2.0708	1.0872	2.3376
C3	1.5377	1.3017		2.0708	2.3376	1.0872
H4	1.0378	2.0708	2.0708		2.8984	2.8984
H5	2.4586	1.0872	2.3376	2.8984		3.2897
H6	2.4586	2.3376	1.0872	2.8984	3.2897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.958	N1	C2	H5	138.346
N1	C3	C2	64.958	N1	C3	H6	138.346
C2	N1	C3	50.085	C2	N1	H4	105.391
C2	C3	H6	156.095	C3	N1	H4	105.391
C3	C2	H5	156.095

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

using model chemistry: QCISD(T)=FULL/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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