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	hartrees
Energy at 0K	-132.637466
Energy at 298.15K	-132.640262
HF Energy	-132.637466
Nuclear repulsion energy	63.572045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3234	2.03
2	A'	3364	3227	20.72
3	A'	1811	1737	7.02
4	A'	1389	1332	14.58
5	A'	1089	1044	5.44
6	A'	912	875	27.85
7	A'	581	557	76.47
8	A"	3308	3173	14.86
9	A"	1176	1128	41.21
10	A"	989	948	17.36
11	A"	785	753	5.23
12	A"	588	564	4.65

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.473	0.634
C3	-0.036	-0.473	-0.634
H4	0.929	1.228	0.000
H5	-0.119	-0.896	1.615
H6	-0.119	-0.896	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5054	1.5054	1.0218	2.4108	2.4108
C2	1.5054		1.2678	2.0565	1.0716	2.2900
C3	1.5054	1.2678		2.0565	2.2900	1.0716
H4	1.0218	2.0565	2.0565		2.8668	2.8668
H5	2.4108	1.0716	2.2900	2.8668		3.2307
H6	2.4108	2.2900	1.0716	2.8668	3.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.096	N1	C2	H5	137.995
N1	C3	C2	65.096	N1	C3	H6	137.995
C2	N1	C3	49.809	C2	N1	H4	107.376
C2	C3	H6	156.324	C3	N1	H4	107.376
C3	C2	H5	156.324

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.250
2	C	-0.045
3	C	-0.045
4	H	0.118
5	H	0.111
6	H	0.111

	x	y	z	Total
	1.109	-1.580	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.027	0.299	0.000
y	0.299	4.234	0.000
z	0.000	0.000	4.857

<r²>	33.132
(<r²>)^1/2	5.756