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	hartrees
Energy at 0K	-132.579594
Energy at 298.15K	-132.582157
HF Energy	-132.579594
Nuclear repulsion energy	62.031950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3262	0.42
2	A'	3086	3091	59.29
3	A'	1735	1737	5.04
4	A'	1335	1337	7.10
5	A'	1004	1006	0.19
6	A'	832	833	14.88
7	A'	535	535	53.83
8	A"	3196	3201	6.23
9	A"	1109	1111	31.70
10	A"	906	908	18.46
11	A"	707	708	1.72
12	A"	447	448	2.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.040	0.924	0.000
C2	-0.040	-0.487	0.646
C3	-0.040	-0.487	-0.646
H4	0.964	1.226	0.000
H5	-0.103	-0.922	1.644
H6	-0.103	-0.922	-1.644

	N1	C2	C3	H4	H5	H6
N1		1.5519	1.5519	1.0486	2.4722	2.4722
C2	1.5519		1.2920	2.0885	1.0901	2.3315
C3	1.5519	1.2920		2.0885	2.3315	1.0901
H4	1.0486	2.0885	2.0885		2.9078	2.9078
H5	2.4722	1.0901	2.3315	2.9078		3.2875
H6	2.4722	2.3315	1.0901	2.9078	3.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.400	N1	C2	H5	138.025
N1	C3	C2	65.400	N1	C3	H6	138.025
C2	N1	C3	49.200	C2	N1	H4	105.216
C2	C3	H6	156.247	C3	N1	H4	105.216
C3	C2	H5	156.247

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.174
2	C	0.070
3	C	0.070
4	H	0.080
5	H	-0.023
6	H	-0.023

	x	y	z	Total
	1.104	-1.515	0.000	1.874
CHELPG
AIM
ESP

	x	y	z
x	2.504	0.438	0.000
y	0.438	3.906	0.000
z	0.000	0.000	4.809

<r²>	34.240
(<r²>)^1/2	5.851