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	hartrees
Energy at 0K	-132.296069
Energy at 298.15K	-132.298748
HF Energy	-131.799756
Nuclear repulsion energy	62.955532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3216	19.68
2	A'	3386	3207	1.00
3	A'	1737	1645	4.83
4	A'	1402	1327	16.46
5	A'	1090	1032	0.67
6	A'	900	853	28.51
7	A'	528	500	90.02
8	A"	3327	3151	11.84
9	A"	1180	1118	42.93
10	A"	965	914	14.01
11	A"	707	670	7.85
12	A"	538	510	4.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.032	0.901	0.000
C2	-0.032	-0.479	0.643
C3	-0.032	-0.479	-0.643
H4	0.938	1.227	0.000
H5	-0.162	-0.895	1.626
H6	-0.162	-0.895	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5219	1.5219	1.0232	2.4255	2.4255
C2	1.5219		1.2861	2.0645	1.0749	2.3102
C3	1.5219	1.2861		2.0645	2.3102	1.0749
H4	1.0232	2.0645	2.0645		2.8901	2.8901
H5	2.4255	1.0749	2.3102	2.8901		3.2512
H6	2.4255	2.3102	1.0749	2.8901	3.2512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.007	N1	C2	H5	137.472
N1	C3	C2	65.007	N1	C3	H6	137.472
C2	N1	C3	49.987	C2	N1	H4	106.778
C2	C3	H6	156.078	C3	N1	H4	106.778
C3	C2	H5	156.078

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

using model chemistry: MP2=FULL/6-311G*

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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