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	hartrees
Energy at 0K	-132.631202
Energy at 298.15K	-132.634289
HF Energy	-132.631202
Nuclear repulsion energy	64.104852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3114	2.09
2	A'	3122	2990	22.99
3	A'	1774	1699	9.21
4	A'	1515	1451	0.01
5	A'	1355	1297	6.97
6	A'	1062	1017	1.02
7	A'	1016	973	48.42
8	A'	747	716	14.46
9	A"	3213	3077	21.89
10	A"	1120	1072	1.86
11	A"	998	956	0.06
12	A"	823	789	11.30

Atom	x (Å)	y (Å)	z (Å)
N1	-0.859	-0.170	0.000
C2	0.000	0.740	0.000
C3	0.649	-0.528	0.000
H4	0.038	1.820	0.000
H5	1.041	-0.952	0.919
H6	1.041	-0.952	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2514	1.5494	2.1827	2.2503	2.2503
C2	1.2514		1.4240	1.0805	2.1884	2.1884
C3	1.5494	1.4240		2.4256	1.0853	1.0853
H4	2.1827	1.0805	2.4256		3.0872	3.0872
H5	2.2503	2.1884	1.0853	3.0872		1.8377
H6	2.2503	2.1884	1.0853	3.0872	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.443	N1	C2	H4	138.673
N1	C3	C2	49.557	N1	C3	H5	116.215
N1	C3	H6	116.215	C2	N1	C3	60.000
C2	C3	N1	49.557	C2	C3	H5	120.821
C2	C3	H6	120.821	C3	C2	H4	150.885
H5	C3	H6	115.701

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.156
2	C	-0.005
3	C	-0.271
4	H	0.167
5	H	0.132
6	H	0.132

	x	y	z	Total
	1.692	1.264	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	3.762	-0.508	0.000
y	-0.508	4.247	0.000
z	0.000	0.000	2.783

<r²>	32.742
(<r²>)^1/2	5.722

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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