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	hartrees
Energy at 0K	-132.574637
Energy at 298.15K	-132.577421
HF Energy	-132.574637
Nuclear repulsion energy	63.487671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3245	2.84
2	A'	3381	3234	13.03
3	A'	1819	1740	8.91
4	A'	1357	1298	11.49
5	A'	1102	1054	7.53
6	A'	916	876	28.87
7	A'	579	554	95.81
8	A"	3330	3186	16.35
9	A"	1176	1125	49.17
10	A"	977	935	13.56
11	A"	769	736	8.23
12	A"	600	574	7.34

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.888	0.000
C2	-0.034	-0.472	0.638
C3	-0.034	-0.472	-0.638
H4	0.930	1.234	0.000
H5	-0.138	-0.890	1.622
H6	-0.138	-0.890	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5028	1.5028	1.0241	2.4092	2.4092
C2	1.5028		1.2759	2.0610	1.0739	2.3004
C3	1.5028	1.2759		2.0610	2.3004	1.0739
H4	1.0241	2.0610	2.0610		2.8778	2.8778
H5	2.4092	1.0739	2.3004	2.8778		3.2436
H6	2.4092	2.3004	1.0739	2.8778	3.2436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.880	N1	C2	H5	137.841
N1	C3	C2	64.880	N1	C3	H6	137.841
C2	N1	C3	50.241	C2	N1	H4	107.790
C2	C3	H6	156.365	C3	N1	H4	107.790
C3	C2	H5	156.365

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

using model chemistry: B1B95/6-31+G**

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	-0.412
2	C	-0.109
3	C	-0.109
4	H	0.278
5	H	0.177
6	H	0.177

	x	y	z	Total
	1.286	-1.719	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	3.049	0.163	0.000
y	0.163	4.366	0.000
z	0.000	0.000	4.906

<r²>	33.379
(<r²>)^1/2	5.777