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	hartrees
Energy at 0K	-132.521913
Energy at 298.15K	-132.524894
HF Energy	-132.521913
Nuclear repulsion energy	63.013142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3110	3.34
2	A'	3020	3003	19.77
3	A'	1683	1674	6.05
4	A'	1427	1419	0.04
5	A'	1275	1268	6.34
6	A'	984	978	2.50
7	A'	944	938	49.57
8	A'	673	669	12.49
9	A"	3116	3098	22.05
10	A"	1061	1055	1.05
11	A"	940	934	0.17
12	A"	763	758	13.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.874	-0.172	0.000
C2	0.000	0.752	0.000
C3	0.661	-0.537	0.000
H4	0.037	1.852	0.000
H5	1.055	-0.968	0.937
H6	1.055	-0.968	-0.937

	N1	C2	C3	H4	H5	H6
N1		1.2720	1.5776	2.2198	2.2871	2.2871
C2	1.2720		1.4492	1.1003	2.2247	2.2247
C3	1.5776	1.4492		2.4693	1.1036	1.1036
H4	2.2198	1.1003	2.4693		3.1407	3.1407
H5	2.2871	2.2247	1.1036	3.1407		1.8734
H6	2.2871	2.2247	1.1036	3.1407	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.522	N1	C2	H4	138.574
N1	C3	C2	49.478	N1	C3	H5	115.953
N1	C3	H6	115.953	C2	N1	C3	60.000
C2	C3	N1	49.478	C2	C3	H5	120.664
C2	C3	H6	120.664	C3	C2	H4	150.904
H5	C3	H6	116.149

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

using model chemistry: PBEPBEultrafine/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	-0.132
2	C	0.018
3	C	-0.008
4	H	0.022
5	H	0.050
6	H	0.050

	x	y	z	Total
	1.541	1.227	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.791	-0.581	0.000
y	-0.581	4.438	0.000
z	0.000	0.000	2.788

<r²>	33.647
(<r²>)^1/2	5.801

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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