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	hartrees
Energy at 0K	-132.624941
Energy at 298.15K	-132.627715
HF Energy	-132.624941
Nuclear repulsion energy	63.472150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3235	2.03
2	A'	3343	3227	15.86
3	A'	1796	1733	9.48
4	A'	1370	1322	12.35
5	A'	1072	1035	6.70
6	A'	902	871	28.82
7	A'	577	557	78.42
8	A"	3288	3174	16.03
9	A"	1162	1121	40.32
10	A"	980	946	17.49
11	A"	779	752	5.88
12	A"	573	553	3.74

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.893	0.000
C2	-0.036	-0.475	0.635
C3	-0.036	-0.475	-0.635
H4	0.928	1.237	0.000
H5	-0.123	-0.896	1.618
H6	-0.123	-0.896	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5077	1.5077	1.0233	2.4132	2.4132
C2	1.5077		1.2697	2.0641	1.0728	2.2933
C3	1.5077	1.2697		2.0641	2.2933	1.0728
H4	1.0233	2.0641	2.0641		2.8753	2.8753
H5	2.4132	1.0728	2.2933	2.8753		3.2356
H6	2.4132	2.2933	1.0728	2.8753	3.2356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.098	N1	C2	H5	137.880
N1	C3	C2	65.098	N1	C3	H6	137.880
C2	N1	C3	49.804	C2	N1	H4	107.744
C2	C3	H6	156.381	C3	N1	H4	107.744
C3	C2	H5	156.381

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

using model chemistry: B3PW91/aug-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	-0.324
2	C	-0.304
3	C	-0.304
4	H	0.100
5	H	0.416
6	H	0.416

	x	y	z	Total
	1.110	-1.582	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	3.770	0.142	0.000
y	0.142	4.992	0.000
z	0.000	0.000	5.202

<r²>	33.363
(<r²>)^1/2	5.776