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	hartrees
Energy at 0K	-132.584827
Energy at 298.15K	-132.587588
HF Energy	-132.584827
Nuclear repulsion energy	63.348703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3241	2.17
2	A'	3365	3224	16.15
3	A'	1811	1735	9.22
4	A'	1356	1299	12.34
5	A'	1090	1044	8.68
6	A'	908	869	26.48
7	A'	554	531	78.93
8	A"	3319	3179	16.60
9	A"	1162	1113	40.25
10	A"	969	928	16.48
11	A"	743	711	4.45
12	A"	597	572	5.38

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.891	0.000
C2	-0.036	-0.473	0.639
C3	-0.036	-0.473	-0.639
H4	0.931	1.234	0.000
H5	-0.127	-0.896	1.627
H6	-0.127	-0.896	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5058	1.5058	1.0255	2.4179	2.4179
C2	1.5058		1.2783	2.0630	1.0782	2.3068
C3	1.5058	1.2783		2.0630	2.3068	1.0782
H4	1.0255	2.0630	2.0630		2.8814	2.8814
H5	2.4179	1.0782	2.3068	2.8814		3.2533
H6	2.4179	2.3068	1.0782	2.8814	3.2533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.884	N1	C2	H5	138.077
N1	C3	C2	64.884	N1	C3	H6	138.077
C2	N1	C3	50.232	C2	N1	H4	107.655
C2	C3	H6	156.324	C3	N1	H4	107.655
C3	C2	H5	156.324

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.392
2	C	0.590
3	C	0.590
4	H	-0.008
5	H	-0.390
6	H	-0.390

	x	y	z	Total
	1.108	-1.564	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	3.716	0.163	0.000
y	0.163	4.924	0.000
z	0.000	0.000	5.221

<r²>	33.478
(<r²>)^1/2	5.786