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	hartrees
Energy at 0K	-132.662111
Energy at 298.15K	-132.665174
HF Energy	-132.662111
Nuclear repulsion energy	63.718418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3100	1.23
2	A'	3121	2991	25.29
3	A'	1758	1685	9.65
4	A'	1503	1440	0.33
5	A'	1337	1281	6.69
6	A'	1054	1010	0.14
7	A'	1008	966	54.56
8	A'	712	682	15.89
9	A"	3217	3083	19.24
10	A"	1109	1063	1.62
11	A"	985	943	0.22
12	A"	799	765	17.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.169	0.000
C2	0.000	0.744	0.000
C3	0.654	-0.532	0.000
H4	0.040	1.831	0.000
H5	1.044	-0.959	0.925
H6	1.044	-0.959	-0.925

	N1	C2	C3	H4	H5	H6
N1		1.2572	1.5608	2.1952	2.2631	2.2631
C2	1.2572		1.4333	1.0882	2.2011	2.2011
C3	1.5608	1.4333		2.4416	1.0913	1.0913
H4	2.1952	1.0882	2.4416		3.1063	3.1063
H5	2.2631	2.2011	1.0913	3.1063		1.8510
H6	2.2631	2.2011	1.0913	3.1063	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.571	N1	C2	H4	138.651
N1	C3	C2	49.429	N1	C3	H5	116.019
N1	C3	H6	116.019	C2	N1	C3	60.000
C2	C3	N1	49.429	C2	C3	H5	120.744
C2	C3	H6	120.744	C3	C2	H4	150.778
H5	C3	H6	115.994

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

using model chemistry: mPW1PW91/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	-0.458
2	C	0.464
3	C	0.865
4	H	-0.194
5	H	-0.338
6	H	-0.338

	x	y	z	Total
	1.824	1.274	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	4.745	-0.409	0.000
y	-0.409	4.839	0.000
z	0.000	0.000	3.475

<r²>	33.326
(<r²>)^1/2	5.773

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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