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	hartrees
Energy at 0K	-132.413331
Energy at 298.15K	-132.416128
HF Energy	-131.827659
Nuclear repulsion energy	63.520593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3231	2.05
2	A'	3399	3223	14.69
3	A'	1791	1698	7.38
4	A'	1399	1327	15.80
5	A'	1106	1049	4.88
6	A'	921	873	25.97
7	A'	571	541	73.58
8	A"	3333	3160	15.60
9	A"	1182	1120	38.48
10	A"	1010	958	16.56
11	A"	751	712	3.91
12	A"	606	574	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.894	0.000
C2	-0.037	-0.475	0.636
C3	-0.037	-0.475	-0.636
H4	0.928	1.222	0.000
H5	-0.117	-0.891	1.613
H6	-0.117	-0.891	-1.613

	N1	C2	C3	H4	H5	H6
N1		1.5087	1.5087	1.0185	2.4072	2.4072
C2	1.5087		1.2719	2.0520	1.0654	2.2887
C3	1.5087	1.2719		2.0520	2.2887	1.0654
H4	1.0185	2.0520	2.0520		2.8561	2.8561
H5	2.4072	1.0654	2.2887	2.8561		3.2262
H6	2.4072	2.2887	1.0654	2.8561	3.2262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.070	N1	C2	H5	137.851
N1	C3	C2	65.070	N1	C3	H6	137.851
C2	N1	C3	49.861	C2	N1	H4	106.978
C2	C3	H6	156.519	C3	N1	H4	106.978
C3	C2	H5	156.519

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

using model chemistry: CCSD=FULL/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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