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	hartrees
Energy at 0K	-132.255373
Energy at 298.15K	-132.258007
HF Energy	-131.794506
Nuclear repulsion energy	62.379535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3284	1.99
2	A'	3359	3255	9.03
3	A'	1721	1668	9.48
4	A'	1347	1305	10.97
5	A'	1047	1015	2.78
6	A'	871	844	27.77
7	A'	516	500	77.12
8	A"	3331	3228	17.86
9	A"	1132	1097	36.57
10	A"	953	924	17.42
11	A"	684	663	4.13
12	A"	518	502	2.20

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.911	0.000
C2	-0.035	-0.482	0.649
C3	-0.035	-0.482	-0.649
H4	0.946	1.229	0.000
H5	-0.138	-0.908	1.640
H6	-0.138	-0.908	-1.640

	N1	C2	C3	H4	H5	H6
N1		1.5369	1.5369	1.0313	2.4507	2.4507
C2	1.5369		1.2988	2.0767	1.0827	2.3304
C3	1.5369	1.2988		2.0767	2.3304	1.0827
H4	1.0313	2.0767	2.0767		2.9034	2.9034
H5	2.4507	1.0827	2.3304	2.9034		3.2791
H6	2.4507	2.3304	1.0827	2.9034	3.2791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.006	N1	C2	H5	137.959
N1	C3	C2	65.006	N1	C3	H6	137.959
C2	N1	C3	49.988	C2	N1	H4	106.249
C2	C3	H6	156.142	C3	N1	H4	106.249
C3	C2	H5	156.142

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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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