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	hartrees
Energy at 0K	-132.563415
Energy at 298.15K	-132.566492
HF Energy	-132.563415
Nuclear repulsion energy	64.059796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3097	1.10
2	A'	3112	2986	22.42
3	A'	1769	1698	9.75
4	A'	1517	1456	0.16
5	A'	1340	1286	7.84
6	A'	1064	1021	0.15
7	A'	1014	973	62.51
8	A'	723	694	16.31
9	A"	3200	3071	19.07
10	A"	1123	1078	1.40
11	A"	995	955	0.08
12	A"	814	781	16.78

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.166	0.000
C2	0.000	0.739	0.000
C3	0.650	-0.530	0.000
H4	0.041	1.821	0.000
H5	1.040	-0.956	0.920
H6	1.040	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2487	1.5538	2.1821	2.2539	2.2539
C2	1.2487		1.4259	1.0832	2.1910	2.1910
C3	1.5538	1.4259		2.4292	1.0863	1.0863
H4	2.1821	1.0832	2.4292		3.0918	3.0918
H5	2.2539	2.1910	1.0863	3.0918		1.8406
H6	2.2539	2.1910	1.0863	3.0918	1.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.678	N1	C2	H4	138.603
N1	C3	C2	49.322	N1	C3	H5	116.118
N1	C3	H6	116.118	C2	N1	C3	60.000
C2	C3	N1	49.322	C2	C3	H5	120.826
C2	C3	H6	120.826	C3	C2	H4	150.719
H5	C3	H6	115.823

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

using model chemistry: PBE1PBE/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	-0.139
2	C	-0.011
3	C	-0.262
4	H	0.139
5	H	0.137
6	H	0.137

	x	y	z	Total
	1.813	1.287	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	4.316	-0.480	0.000
y	-0.480	4.604	0.000
z	0.000	0.000	3.030

<r²>	33.064
(<r²>)^1/2	5.750

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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