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	hartrees
Energy at 0K	-132.547957
Energy at 298.15K	-132.550584
HF Energy	-132.547957
Nuclear repulsion energy	62.533717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3265	0.24
2	A'	3136	3109	55.40
3	A'	1762	1747	4.87
4	A'	1358	1347	7.28
5	A'	1033	1024	0.67
6	A'	852	845	17.82
7	A'	534	529	57.97
8	A"	3231	3203	5.46
9	A"	1135	1125	33.32
10	A"	919	911	16.71
11	A"	712	706	2.30
12	A"	500	495	3.32

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.909	0.000
C2	-0.039	-0.481	0.644
C3	-0.039	-0.481	-0.644
H4	0.957	1.218	0.000
H5	-0.108	-0.908	1.641
H6	-0.108	-0.908	-1.641

	N1	C2	C3	H4	H5	H6
N1		1.5322	1.5322	1.0432	2.4499	2.4499
C2	1.5322		1.2887	2.0724	1.0867	2.3260
C3	1.5322	1.2887		2.0724	2.3260	1.0867
H4	1.0432	2.0724	2.0724		2.8899	2.8899
H5	2.4499	1.0867	2.3260	2.8899		3.2821
H6	2.4499	2.3260	1.0867	2.8899	3.2821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.132	N1	C2	H5	137.956
N1	C3	C2	65.132	N1	C3	H6	137.956
C2	N1	C3	49.736	C2	N1	H4	105.586
C2	C3	H6	156.512	C3	N1	H4	105.586
C3	C2	H5	156.512

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

using model chemistry: B97D3/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	-0.195
2	C	0.060
3	C	0.060
4	H	0.088
5	H	-0.006
6	H	-0.006

	x	y	z	Total
	1.103	-1.520	0.000	1.878
CHELPG
AIM
ESP

	x	y	z
x	2.485	0.419	0.000
y	0.419	3.826	0.000
z	0.000	0.000	4.768

<r²>	33.768
(<r²>)^1/2	5.811