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	hartrees
Energy at 0K	-132.276912
Energy at 298.15K	-132.279626
HF Energy	-131.819926
Nuclear repulsion energy	63.080926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3231	2.34
2	A'	3394	3217	14.38
3	A'	1756	1664	8.26
4	A'	1353	1283	10.32
5	A'	1083	1027	1.22
6	A'	896	849	26.87
7	A'	562	533	91.18
8	A"	3350	3176	16.94
9	A"	1147	1088	42.05
10	A"	993	941	13.99
11	A"	746	708	8.49
12	A"	522	494	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.032	0.902	0.000
C2	-0.032	-0.478	0.640
C3	-0.032	-0.478	-0.640
H4	0.940	1.222	0.000
H5	-0.162	-0.901	1.615
H6	-0.162	-0.901	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5214	1.5214	1.0237	2.4244	2.4244
C2	1.5214		1.2797	2.0607	1.0712	2.2983
C3	1.5214	1.2797		2.0607	2.2983	1.0712
H4	1.0237	2.0607	2.0607		2.8866	2.8866
H5	2.4244	1.0712	2.2983	2.8866		3.2310
H6	2.4244	2.2983	1.0712	2.8866	3.2310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.129	N1	C2	H5	137.824
N1	C3	C2	65.129	N1	C3	H6	137.824
C2	N1	C3	49.741	C2	N1	H4	106.480
C2	C3	H6	155.617	C3	N1	H4	106.480
C3	C2	H5	155.617

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

using model chemistry: MP2/TZVP

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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