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	hartrees
Energy at 0K	-132.293175
Energy at 298.15K	-132.295915
HF Energy	-131.792296
Nuclear repulsion energy	63.044201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3234	2.12
2	A'	3404	3215	11.87
3	A'	1750	1653	4.58
4	A'	1396	1319	14.77
5	A'	1084	1023	1.19
6	A'	908	858	23.13
7	A'	568	537	63.79
8	A"	3364	3177	19.71
9	A"	1165	1100	37.46
10	A"	969	915	15.64
11	A"	726	686	3.83
12	A"	573	541	1.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.902	0.000
C2	-0.037	-0.479	0.641
C3	-0.037	-0.479	-0.641
H4	0.939	1.214	0.000
H5	-0.116	-0.891	1.626
H6	-0.116	-0.891	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5219	1.5219	1.0250	2.4220	2.4220
C2	1.5219		1.2817	2.0567	1.0713	2.3058
C3	1.5219	1.2817		2.0567	2.3058	1.0713
H4	1.0250	2.0567	2.0567		2.8621	2.8621
H5	2.4220	1.0713	2.3058	2.8621		3.2527
H6	2.4220	2.3058	1.0713	2.8621	3.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.097	N1	C2	H5	137.453
N1	C3	C2	65.097	N1	C3	H6	137.453
C2	N1	C3	49.806	C2	N1	H4	106.065
C2	C3	H6	156.916	C3	N1	H4	106.065
C3	C2	H5	156.916

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

using model chemistry: MP2/6-31G(2df,p)

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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