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	hartrees
Energy at 0K	-132.407482
Energy at 298.15K	-132.410179
HF Energy	-131.828123
Nuclear repulsion energy	62.882522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3349	3238
2	A'	3341	3230
3	A'	1723	1665
4	A'	1364	1319
5	A'	1058	1023
6	A'	878	849
7	A'	537	520
8	A"	3287	3178
9	A"	1146	1108
10	A"	972	940
11	A"	715	691
12	A"	553	535

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	0.936	1.230	0.000
H5	-0.122	-0.901	1.625
H6	-0.122	-0.901	-1.625

	N1	C2	C3	H4	H5	H6
N1		1.5268	1.5268	1.0249	2.4310	2.4310
C2	1.5268		1.2840	2.0691	1.0729	2.3076
C3	1.5268	1.2840		2.0691	2.3076	1.0729
H4	1.0249	2.0691	2.0691		2.8807	2.8807
H5	2.4310	1.0729	2.3076	2.8807		3.2508
H6	2.4310	2.3076	1.0729	2.8807	3.2508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.134	N1	C2	H5	137.816
N1	C3	C2	65.134	N1	C3	H6	137.816
C2	N1	C3	49.731	C2	N1	H4	106.706
C2	C3	H6	156.430	C3	N1	H4	106.706
C3	C2	H5	156.430

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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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