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	hartrees
Energy at 0K	-132.399592
Energy at 298.15K	-132.402291
HF Energy	-131.830660
Nuclear repulsion energy	62.931078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3361	3361
2	A'	3351	3351
3	A'	1731	1731
4	A'	1371	1371
5	A'	1065	1065
6	A'	881	881
7	A'	539	539
8	A"	3304	3304
9	A"	1151	1151
10	A"	966	966
11	A"	719	719
12	A"	561	561

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.905	0.000
C2	-0.036	-0.480	0.642
C3	-0.036	-0.480	-0.642
H4	0.937	1.222	0.000
H5	-0.124	-0.901	1.624
H6	-0.124	-0.901	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5257	1.5257	1.0236	2.4299	2.4299
C2	1.5257		1.2834	2.0628	1.0724	2.3061
C3	1.5257	1.2834		2.0628	2.3061	1.0724
H4	1.0236	2.0628	2.0628		2.8759	2.8759
H5	2.4299	1.0724	2.3061	2.8759		3.2479
H6	2.4299	2.3061	1.0724	2.8759	3.2479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.129	N1	C2	H5	137.864
N1	C3	C2	65.129	N1	C3	H6	137.864
C2	N1	C3	49.743	C2	N1	H4	106.357
C2	C3	H6	156.345	C3	N1	H4	106.357
C3	C2	H5	156.345

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

using model chemistry: CCSD(T)/Def2TZVPP

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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