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	hartrees
Energy at 0K	-132.273176
Energy at 298.15K	-132.276248
HF Energy	-131.836873
Nuclear repulsion energy	63.590018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3100	1.52
2	A'	3155	2986	18.40
3	A'	1766	1672	7.49
4	A'	1562	1478	0.04
5	A'	1357	1284	7.23
6	A'	1085	1027	0.42
7	A'	1040	985	48.02
8	A'	727	688	10.86
9	A"	3242	3069	24.64
10	A"	1148	1086	1.68
11	A"	1010	956	0.14
12	A"	791	749	16.55

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.171	0.000
C2	0.000	0.747	0.000
C3	0.656	-0.532	0.000
H4	0.044	1.831	0.000
H5	1.044	-0.963	0.922
H6	1.044	-0.963	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2626	1.5641	2.1994	2.2636	2.2636
C2	1.2626		1.4373	1.0848	2.2051	2.2051
C3	1.5641	1.4373		2.4409	1.0890	1.0890
H4	2.1994	1.0848	2.4409		3.1073	3.1073
H5	2.2636	2.2051	1.0890	3.1073		1.8437
H6	2.2636	2.2051	1.0890	3.1073	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.467	N1	C2	H4	138.972
N1	C3	C2	49.533	N1	C3	H5	115.963
N1	C3	H6	115.963	C2	N1	C3	60.000
C2	C3	N1	49.533	C2	C3	H5	120.970
C2	C3	H6	120.970	C3	C2	H4	150.561
H5	C3	H6	115.669

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: CCD/6-31G*

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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)