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	hartrees
Energy at 0K	-132.599125
Energy at 298.15K	-132.601922
HF Energy	-132.599125
Nuclear repulsion energy	63.470942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3241	1.47
2	A'	3359	3207	25.73
3	A'	1820	1738	4.94
4	A'	1399	1335	13.12
5	A'	1100	1050	3.84
6	A'	921	879	22.87
7	A'	596	569	65.90
8	A"	3330	3179	13.79
9	A"	1180	1127	38.83
10	A"	976	932	16.35
11	A"	764	729	4.09
12	A"	598	571	2.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.893	0.000
C2	-0.038	-0.474	0.635
C3	-0.038	-0.474	-0.635
H4	0.932	1.225	0.000
H5	-0.110	-0.893	1.620
H6	-0.110	-0.893	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5074	1.5074	1.0249	2.4122	2.4122
C2	1.5074		1.2709	2.0568	1.0727	2.2955
C3	1.5074	1.2709		2.0568	2.2955	1.0727
H4	1.0249	2.0568	2.0568		2.8626	2.8626
H5	2.4122	1.0727	2.2955	2.8626		3.2410
H6	2.4122	2.2955	1.0727	2.8626	3.2410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.068	N1	C2	H5	137.804
N1	C3	C2	65.068	N1	C3	H6	137.804
C2	N1	C3	49.865	C2	N1	H4	107.082
C2	C3	H6	156.679	C3	N1	H4	107.082
C3	C2	H5	156.679

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

using model chemistry: mPW1PW91/6-31G(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	-0.410
2	C	-0.105
3	C	-0.105
4	H	0.241
5	H	0.190
6	H	0.190

	x	y	z	Total
	1.140	-1.599	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	2.509	0.362	0.000
y	0.362	3.798	0.000
z	0.000	0.000	4.543

<r²>	32.970
(<r²>)^1/2	5.742