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	hartrees
Energy at 0K	-132.614364
Energy at 298.15K	-132.617357
HF Energy	-132.614364
Nuclear repulsion energy	63.170090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	5.91
2	A'	3041	3041	31.38
3	A'	1682	1682	7.40
4	A'	1466	1466	0.07
5	A'	1274	1274	6.75
6	A'	1011	1011	0.35
7	A'	963	963	49.82
8	A'	660	660	13.69
9	A"	3135	3135	26.81
10	A"	1081	1081	1.54
11	A"	950	950	0.30
12	A"	759	759	17.18

Atom	x (Å)	y (Å)	z (Å)
N1	-0.873	-0.170	0.000
C2	0.000	0.751	0.000
C3	0.661	-0.537	0.000
H4	0.040	1.844	0.000
H5	1.049	-0.968	0.931
H6	1.049	-0.968	-0.931

	N1	C2	C3	H4	H5	H6
N1		1.2681	1.5775	2.2104	2.2798	2.2798
C2	1.2681		1.4478	1.0939	2.2182	2.2182
C3	1.5775	1.4478		2.4609	1.0964	1.0964
H4	2.2104	1.0939	2.4609		3.1290	3.1290
H5	2.2798	2.2182	1.0964	3.1290		1.8612
H6	2.2798	2.2182	1.0964	3.1290	1.8612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.665	N1	C2	H4	138.606
N1	C3	C2	49.335	N1	C3	H5	115.828
N1	C3	H6	115.828	C2	N1	C3	60.000
C2	C3	N1	49.335	C2	C3	H5	120.734
C2	C3	H6	120.734	C3	C2	H4	150.729
H5	C3	H6	116.170

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

using model chemistry: B97D3/aug-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	-0.421
2	C	0.526
3	C	1.039
4	H	-0.272
5	H	-0.436
6	H	-0.436

	x	y	z	Total
	1.752	1.224	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	4.967	-0.428	0.000
y	-0.428	5.067	0.000
z	0.000	0.000	3.617

<r²>	33.789
(<r²>)^1/2	5.813

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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