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	hartrees
Energy at 0K	-132.276242
Energy at 298.15K	-132.278940
HF Energy	-131.795397
Nuclear repulsion energy	62.556485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3376	2.12
2	A'	3349	3349	14.65
3	A'	1755	1755	10.23
4	A'	1362	1362	12.16
5	A'	1074	1074	5.63
6	A'	887	887	24.26
7	A'	531	531	74.45
8	A"	3317	3317	13.98
9	A"	1156	1156	36.96
10	A"	970	970	16.42
11	A"	689	689	3.56
12	A"	570	570	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.906	0.000
C2	-0.036	-0.480	0.647
C3	-0.036	-0.480	-0.647
H4	0.940	1.236	0.000
H5	-0.129	-0.907	1.639
H6	-0.129	-0.907	-1.639

	N1	C2	C3	H4	H5	H6
N1		1.5301	1.5301	1.0308	2.4460	2.4460
C2	1.5301		1.2948	2.0784	1.0834	2.3276
C3	1.5301	1.2948		2.0784	2.3276	1.0834
H4	1.0308	2.0784	2.0784		2.9024	2.9024
H5	2.4460	1.0834	2.3276	2.9024		3.2775
H6	2.4460	2.3276	1.0834	2.9024	3.2775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.969	N1	C2	H5	138.099
N1	C3	C2	64.969	N1	C3	H6	138.099
C2	N1	C3	50.062	C2	N1	H4	106.876
C2	C3	H6	156.214	C3	N1	H4	106.876
C3	C2	H5	156.214

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

using model chemistry: CCSD=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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