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	hartrees
Energy at 0K	-132.612909
Energy at 298.15K	-132.615718
HF Energy	-132.612909
Nuclear repulsion energy	63.736812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3382	12.41
2	A'	3369	3369	1.81
3	A'	1811	1811	9.30
4	A'	1371	1371	12.97
5	A'	1093	1093	9.19
6	A'	916	916	27.92
7	A'	583	583	79.92
8	A"	3306	3306	16.23
9	A"	1171	1171	41.13
10	A"	988	988	16.85
11	A"	790	790	5.79
12	A"	609	609	4.18

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.887	0.000
C2	-0.036	-0.472	0.633
C3	-0.036	-0.472	-0.633
H4	0.924	1.234	0.000
H5	-0.122	-0.890	1.615
H6	-0.122	-0.890	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.4988	1.4988	1.0204	2.4027	2.4027
C2	1.4988		1.2668	2.0567	1.0704	2.2884
C3	1.4988	1.2668		2.0567	2.2884	1.0704
H4	1.0204	2.0567	2.0567		2.8658	2.8658
H5	2.4027	1.0704	2.2884	2.8658		3.2293
H6	2.4027	2.2884	1.0704	2.8658	3.2293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.001	N1	C2	H5	137.902
N1	C3	C2	65.001	N1	C3	H6	137.902
C2	N1	C3	49.998	C2	N1	H4	107.941
C2	C3	H6	156.452	C3	N1	H4	107.941
C3	C2	H5	156.452

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

using model chemistry: B1B95/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	N	-0.719
2	C	0.042
3	C	0.042
4	H	0.194
5	H	0.220
6	H	0.220

	x	y	z	Total
	1.125	-1.583	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	3.566	0.145	0.000
y	0.145	4.826	0.000
z	0.000	0.000	5.044

<r²>	33.172
(<r²>)^1/2	5.759