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	hartrees
Energy at 0K	-132.264843
Energy at 298.15K	-132.267567
HF Energy	-131.795516
Nuclear repulsion energy	62.583151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3255	2.23
2	A'	3360	3241	12.73
3	A'	1764	1702	9.66
4	A'	1366	1318	12.50
5	A'	1083	1045	6.17
6	A'	893	861	24.22
7	A'	533	514	75.45
8	A"	3316	3198	13.09
9	A"	1160	1118	36.16
10	A"	976	941	17.29
11	A"	703	678	3.68
12	A"	591	570	2.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.905	0.000
C2	-0.036	-0.480	0.647
C3	-0.036	-0.480	-0.647
H4	0.940	1.238	0.000
H5	-0.129	-0.908	1.638
H6	-0.129	-0.908	-1.638

	N1	C2	C3	H4	H5	H6
N1		1.5290	1.5290	1.0307	2.4461	2.4461
C2	1.5290		1.2940	2.0787	1.0841	2.3271
C3	1.5290	1.2940		2.0787	2.3271	1.0841
H4	1.0307	2.0787	2.0787		2.9041	2.9041
H5	2.4461	1.0841	2.3271	2.9041		3.2767
H6	2.4461	2.3271	1.0841	2.9041	3.2767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.966	N1	C2	H5	138.172
N1	C3	C2	64.966	N1	C3	H6	138.172
C2	N1	C3	50.068	C2	N1	H4	106.987
C2	C3	H6	156.134	C3	N1	H4	106.987
C3	C2	H5	156.134

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

using model chemistry: CCD/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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