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	hartrees
Energy at 0K	-132.464368
Energy at 298.15K	-132.467083
HF Energy	-131.826108
Nuclear repulsion energy	63.149750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3366	3366
2	A'	3365	3365
3	A'	1734	1734
4	A'	1364	1364
5	A'	1072	1072
6	A'	890	890
7	A'	536	536
8	A"	3309	3309
9	A"	1159	1159
10	A"	978	978
11	A"	725	725
12	A"	568	568

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.898	0.000
C2	-0.036	-0.477	0.640
C3	-0.036	-0.477	-0.640
H4	0.932	1.230	0.000
H5	-0.124	-0.894	1.624
H6	-0.124	-0.894	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5168	1.5168	1.0233	2.4201	2.4201
C2	1.5168		1.2807	2.0645	1.0720	2.3040
C3	1.5168	1.2807		2.0645	2.3040	1.0720
H4	1.0233	2.0645	2.0645		2.8753	2.8753
H5	2.4201	1.0720	2.3040	2.8753		3.2476
H6	2.4201	2.3040	1.0720	2.8753	3.2476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.028	N1	C2	H5	137.748
N1	C3	C2	65.028	N1	C3	H6	137.748
C2	N1	C3	49.943	C2	N1	H4	107.131
C2	C3	H6	156.551	C3	N1	H4	107.131
C3	C2	H5	156.551

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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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