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	hartrees
Energy at 0K	-132.559805
Energy at 298.15K	-132.562806
HF Energy	-132.559805
Nuclear repulsion energy	63.383896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3092	2.92
2	A'	3030	2996	22.53
3	A'	1687	1668	6.55
4	A'	1464	1447	0.09
5	A'	1271	1256	7.58
6	A'	1011	999	0.02
7	A'	963	952	60.67
8	A'	668	661	14.03
9	A"	3118	3082	19.49
10	A"	1083	1071	1.14
11	A"	953	943	0.17
12	A"	774	765	16.40

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.167	0.000
C2	0.000	0.747	0.000
C3	0.660	-0.537	0.000
H4	0.039	1.837	0.000
H5	1.047	-0.966	0.928
H6	1.047	-0.966	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2618	1.5739	2.2005	2.2747	2.2747
C2	1.2618		1.4433	1.0910	2.2113	2.2113
C3	1.5739	1.4433		2.4540	1.0932	1.0932
H4	2.2005	1.0910	2.4540		3.1199	3.1199
H5	2.2747	2.2113	1.0932	3.1199		1.8560
H6	2.2747	2.2113	1.0932	3.1199	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.792	N1	C2	H4	138.433
N1	C3	C2	49.208	N1	C3	H5	115.886
N1	C3	H6	115.886	C2	N1	C3	60.000
C2	C3	N1	49.208	C2	C3	H5	120.715
C2	C3	H6	120.715	C3	C2	H4	150.775
H5	C3	H6	116.186

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.125
2	C	-0.018
3	C	-0.279
4	H	0.138
5	H	0.142
6	H	0.142

	x	y	z	Total
	1.723	1.236	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	4.460	-0.515	0.000
y	-0.515	4.803	0.000
z	0.000	0.000	3.143

<r²>	33.620
(<r²>)^1/2	5.798

All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)