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	hartrees
Energy at 0K	-132.534980
Energy at 298.15K	-132.537586
HF Energy	-132.534980
Nuclear repulsion energy	62.739692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3239	0.24
2	A'	3136	3074	67.01
3	A'	1772	1737	4.17
4	A'	1386	1359	8.67
5	A'	1051	1030	0.94
6	A'	865	848	18.38
7	A'	527	517	65.58
8	A"	3244	3180	1.56
9	A"	1154	1131	35.63
10	A"	927	908	15.42
11	A"	685	672	5.23
12	A"	505	495	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.905	0.000
C2	-0.037	-0.480	0.642
C3	-0.037	-0.480	-0.642
H4	0.952	1.230	0.000
H5	-0.128	-0.902	1.634
H6	-0.128	-0.902	-1.634

	N1	C2	C3	H4	H5	H6
N1		1.5272	1.5272	1.0400	2.4380	2.4380
C2	1.5272		1.2841	2.0767	1.0815	2.3164
C3	1.5272	1.2841		2.0767	2.3164	1.0815
H4	1.0400	2.0767	2.0767		2.8946	2.8946
H5	2.4380	1.0815	2.3164	2.8946		3.2676
H6	2.4380	2.3164	1.0815	2.8946	3.2676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.140	N1	C2	H5	137.658
N1	C3	C2	65.140	N1	C3	H6	137.658
C2	N1	C3	49.720	C2	N1	H4	106.433
C2	C3	H6	156.492	C3	N1	H4	106.433
C3	C2	H5	156.492

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	N	-0.530
2	C	-0.044
3	C	-0.044
4	H	0.283
5	H	0.168
6	H	0.168

	x	y	z	Total
	1.199	-1.680	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	2.306	0.439	0.000
y	0.439	3.700	0.000
z	0.000	0.000	4.552

<r²>	33.569
(<r²>)^1/2	5.794