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	hartrees
Energy at 0K	-132.409487
Energy at 298.15K	-132.412163
HF Energy	-131.827656
Nuclear repulsion energy	62.774314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3349	3259
2	A'	3336	3247
3	A'	1708	1662
4	A'	1360	1324
5	A'	1048	1020
6	A'	871	848
7	A'	539	524
8	A"	3287	3199
9	A"	1138	1107
10	A"	966	940
11	A"	718	699
12	A"	528	514

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.908	0.000
C2	-0.036	-0.482	0.643
C3	-0.036	-0.482	-0.643
H4	0.938	1.228	0.000
H5	-0.123	-0.901	1.627
H6	-0.123	-0.901	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5309	1.5309	1.0257	2.4344	2.4344
C2	1.5309		1.2855	2.0705	1.0732	2.3095
C3	1.5309	1.2855		2.0705	2.3095	1.0732
H4	1.0257	2.0705	2.0705		2.8823	2.8823
H5	2.4344	1.0732	2.3095	2.8823		3.2534
H6	2.4344	2.3095	1.0732	2.8823	3.2534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.174	N1	C2	H5	137.716
N1	C3	C2	65.174	N1	C3	H6	137.716
C2	N1	C3	49.652	C2	N1	H4	106.489
C2	C3	H6	156.467	C3	N1	H4	106.489
C3	C2	H5	156.467

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

using model chemistry: MP4/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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