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	hartrees
Energy at 0K	-132.580058
Energy at 298.15K	-132.582802
HF Energy	-132.580058
Nuclear repulsion energy	63.017237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3246	1.46
2	A'	3281	3166	34.15
3	A'	1806	1742	4.88
4	A'	1375	1327	10.56
5	A'	1082	1045	2.72
6	A'	895	864	22.25
7	A'	565	545	67.38
8	A"	3300	3184	14.46
9	A"	1165	1124	37.15
10	A"	958	924	15.75
11	A"	759	732	3.65
12	A"	564	544	5.17

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.899	0.000
C2	-0.038	-0.476	0.641
C3	-0.038	-0.476	-0.641
H4	0.946	1.219	0.000
H5	-0.115	-0.902	1.633
H6	-0.115	-0.902	-1.633

	N1	C2	C3	H4	H5	H6
N1		1.5165	1.5165	1.0348	2.4325	2.4325
C2	1.5165		1.2816	2.0620	1.0830	2.3151
C3	1.5165	1.2816		2.0620	2.3151	1.0830
H4	1.0348	2.0620	2.0620		2.8800	2.8800
H5	2.4325	1.0830	2.3151	2.8800		3.2667
H6	2.4325	2.3151	1.0830	2.8800	3.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.003	N1	C2	H5	138.087
N1	C3	C2	65.003	N1	C3	H6	138.087
C2	N1	C3	49.994	C2	N1	H4	106.312
C2	C3	H6	156.412	C3	N1	H4	106.312
C3	C2	H5	156.412

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

using model chemistry: B3PW91/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	-0.218
2	C	0.031
3	C	0.031
4	H	0.103
5	H	0.026
6	H	0.026

	x	y	z	Total
	1.150	-1.553	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	2.413	0.397	0.000
y	0.397	3.715	0.000
z	0.000	0.000	4.671

<r²>	33.386
(<r²>)^1/2	5.778