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	hartrees
Energy at 0K	-131.834086
Energy at 298.15K	-131.837088
HF Energy	-131.834086
Nuclear repulsion energy	64.337526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3280	10.40
2	A'	3519	3189	2.72
3	A'	1926	1746	12.87
4	A'	1474	1336	19.48
5	A'	1173	1064	16.04
6	A'	1000	907	38.26
7	A'	687	622	99.82
8	A"	3451	3128	20.92
9	A"	1262	1144	47.42
10	A"	1113	1009	17.23
11	A"	907	823	9.26
12	A"	704	638	6.07

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.880	0.000
C2	-0.036	-0.470	0.625
C3	-0.036	-0.470	-0.625
H4	0.901	1.241	0.000
H5	-0.110	-0.881	1.602
H6	-0.110	-0.881	-1.602

	N1	C2	C3	H4	H5	H6
N1		1.4870	1.4870	1.0041	2.3816	2.3816
C2	1.4870		1.2510	2.0482	1.0623	2.2664
C3	1.4870	1.2510		2.0482	2.2664	1.0623
H4	1.0041	2.0482	2.0482		2.8445	2.8445
H5	2.3816	1.0623	2.2664	2.8445		3.2041
H6	2.3816	2.2664	1.0623	2.8445	3.2041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.126	N1	C2	H5	137.573
N1	C3	C2	65.126	N1	C3	H6	137.573
C2	N1	C3	49.748	C2	N1	H4	109.064
C2	C3	H6	156.824	C3	N1	H4	109.064
C3	C2	H5	156.824

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

using model chemistry: HF/Def2TZVPP

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	-0.402
2	C	-0.056
3	C	-0.056
4	H	0.153
5	H	0.180
6	H	0.180

	x	y	z	Total
	1.196	-1.709	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	3.081	0.243	0.000
y	0.243	4.208	0.000
z	0.000	0.000	4.856

<r²>	32.774
(<r²>)^1/2	5.725