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	hartrees
Energy at 0K	-132.560560
Energy at 298.15K	-132.563332
HF Energy	-132.560560
Nuclear repulsion energy	63.443504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3226	1.12
2	A'	3315	3147	42.55
3	A'	1831	1739	4.03
4	A'	1409	1338	12.65
5	A'	1114	1057	4.03
6	A'	918	871	21.06
7	A'	575	546	72.01
8	A"	3336	3166	7.97
9	A"	1193	1132	39.98
10	A"	975	926	14.10
11	A"	755	716	5.97
12	A"	603	573	4.26

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.891	0.000
C2	-0.036	-0.473	0.637
C3	-0.036	-0.473	-0.637
H4	0.936	1.227	0.000
H5	-0.126	-0.891	1.623
H6	-0.126	-0.891	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5052	1.5052	1.0283	2.4119	2.4119
C2	1.5052		1.2738	2.0591	1.0750	2.3003
C3	1.5052	1.2738		2.0591	2.3003	1.0750
H4	1.0283	2.0591	2.0591		2.8718	2.8718
H5	2.4119	1.0750	2.3003	2.8718		3.2468
H6	2.4119	2.3003	1.0750	2.8718	3.2468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.967	N1	C2	H5	137.757
N1	C3	C2	64.967	N1	C3	H6	137.757
C2	N1	C3	50.066	C2	N1	H4	107.223
C2	C3	H6	156.579	C3	N1	H4	107.223
C3	C2	H5	156.579

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

using model chemistry: B1B95/6-31G*

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	-0.556
2	C	-0.060
3	C	-0.060
4	H	0.300
5	H	0.188
6	H	0.188

	x	y	z	Total
	1.252	-1.695	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	2.216	0.418	0.000
y	0.418	3.569	0.000
z	0.000	0.000	4.452

<r²>	33.040
(<r²>)^1/2	5.748