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	hartrees
Energy at 0K	-132.509782
Energy at 298.15K	-132.512433
HF Energy	-132.509782
Nuclear repulsion energy	62.894723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3270	1.46
2	A'	3221	3221	20.04
3	A'	1742	1742	8.97
4	A'	1330	1330	10.70
5	A'	1031	1031	3.88
6	A'	864	864	25.97
7	A'	539	539	76.81
8	A"	3210	3210	12.57
9	A"	1125	1125	39.26
10	A"	931	931	17.97
11	A"	729	729	4.59
12	A"	513	513	3.54

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.640
C3	-0.037	-0.479	-0.640
H4	0.942	1.239	0.000
H5	-0.123	-0.906	1.629
H6	-0.123	-0.906	-1.629

	N1	C2	C3	H4	H5	H6
N1		1.5231	1.5231	1.0345	2.4358	2.4358
C2	1.5231		1.2803	2.0780	1.0806	2.3107
C3	1.5231	1.2803		2.0780	2.3107	1.0806
H4	1.0345	2.0780	2.0780		2.8961	2.8961
H5	2.4358	1.0806	2.3107	2.8961		3.2583
H6	2.4358	2.3107	1.0806	2.8961	3.2583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.147	N1	C2	H5	137.981
N1	C3	C2	65.147	N1	C3	H6	137.981
C2	N1	C3	49.705	C2	N1	H4	107.122
C2	C3	H6	156.240	C3	N1	H4	107.122
C3	C2	H5	156.240

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.676
2	C	0.070
3	C	0.070
4	H	0.170
5	H	0.183
6	H	0.183

	x	y	z	Total
	1.096	-1.561	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	3.766	0.138	0.000
y	0.138	5.112	0.000
z	0.000	0.000	5.258

<r²>	33.918
(<r²>)^1/2	5.824