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	hartrees
Energy at 0K	-132.644356
Energy at 298.15K	-132.647109
HF Energy	-132.644356
Nuclear repulsion energy	63.080428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3248	0.61
2	A'	3270	3155	38.79
3	A'	1791	1728	5.43
4	A'	1389	1340	10.81
5	A'	1076	1038	1.75
6	A'	902	871	19.62
7	A'	594	573	63.48
8	A"	3301	3186	8.03
9	A"	1162	1122	36.37
10	A"	958	924	17.02
11	A"	738	712	3.00
12	A"	568	548	2.18

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.903	0.000
C2	-0.038	-0.479	0.638
C3	-0.038	-0.479	-0.638
H4	0.940	1.225	0.000
H5	-0.105	-0.897	1.624
H6	-0.105	-0.897	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5217	1.5217	1.0305	2.4253	2.4253
C2	1.5217		1.2751	2.0662	1.0738	2.3011
C3	1.5217	1.2751		2.0662	2.3011	1.0738
H4	1.0305	2.0662	2.0662		2.8698	2.8698
H5	2.4253	1.0738	2.3011	2.8698		3.2486
H6	2.4253	2.3011	1.0738	2.8698	3.2486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.230	N1	C2	H5	137.609
N1	C3	C2	65.230	N1	C3	H6	137.609
C2	N1	C3	49.540	C2	N1	H4	106.518
C2	C3	H6	156.779	C3	N1	H4	106.518
C3	C2	H5	156.779

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.402
2	C	-0.099
3	C	-0.099
4	H	0.233
5	H	0.184
6	H	0.184

	x	y	z	Total
	1.123	-1.598	0.000	1.953
CHELPG
AIM
ESP

	x	y	z
x	2.554	0.380	0.000
y	0.380	3.886	0.000
z	0.000	0.000	4.603

<r²>	33.268
(<r²>)^1/2	5.768