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	hartrees
Energy at 0K	-132.696468
Energy at 298.15K	-132.699497
HF Energy	-132.696468
Nuclear repulsion energy	63.429835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3102	1.91
2	A'	3097	3005	24.09
3	A'	1731	1679	9.91
4	A'	1494	1450	0.22
5	A'	1301	1263	8.04
6	A'	1044	1013	0.17
7	A'	992	963	53.28
8	A'	670	650	14.39
9	A"	3191	3096	18.88
10	A"	1101	1068	1.62
11	A"	969	940	0.26
12	A"	787	764	17.88

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.164	0.000
C2	0.000	0.746	0.000
C3	0.660	-0.538	0.000
H4	0.042	1.835	0.000
H5	1.045	-0.967	0.927
H6	1.045	-0.967	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2591	1.5747	2.1974	2.2745	2.2745
C2	1.2591		1.4430	1.0900	2.2104	2.2104
C3	1.5747	1.4430		2.4518	1.0922	1.0922
H4	2.1974	1.0900	2.4518		3.1173	3.1173
H5	2.2745	2.2104	1.0922	3.1173		1.8547
H6	2.2745	2.2104	1.0922	3.1173	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.920	N1	C2	H4	138.483
N1	C3	C2	49.080	N1	C3	H5	115.859
N1	C3	H6	115.859	C2	N1	C3	60.000
C2	C3	N1	49.080	C2	C3	H5	120.729
C2	C3	H6	120.729	C3	C2	H4	150.598
H5	C3	H6	116.215

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

using model chemistry: B3LYPultrafine/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	-0.393
2	C	0.566
3	C	1.157
4	H	-0.324
5	H	-0.503
6	H	-0.503

	x	y	z	Total
	1.834	1.256	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	4.864	-0.441	0.000
y	-0.441	4.955	0.000
z	0.000	0.000	3.536

<r²>	33.686
(<r²>)^1/2	5.804

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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