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	hartrees
Energy at 0K	-131.753084
Energy at 298.15K	-131.756224
HF Energy	-131.753084
Nuclear repulsion energy	63.789461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3137	0.42
2	A'	3321	2999	11.41
3	A'	1853	1673	23.03
4	A'	1661	1499	0.61
5	A'	1389	1254	18.88
6	A'	1191	1075	15.95
7	A'	1105	997	60.36
8	A'	701	633	11.42
9	A"	3420	3088	25.10
10	A"	1219	1101	2.54
11	A"	1063	960	0.48
12	A"	897	810	29.31

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.151	0.000
C2	0.000	0.741	0.000
C3	0.660	-0.543	0.000
H4	0.069	1.803	0.000
H5	1.038	-0.966	0.908
H6	1.038	-0.966	-0.908

	N1	C2	C3	H4	H5	H6
N1		1.2479	1.5814	2.1691	2.2667	2.2667
C2	1.2479		1.4439	1.0641	2.1946	2.1946
C3	1.5814	1.4439		2.4194	1.0709	1.0709
H4	2.1691	1.0641	2.4194		3.0709	3.0709
H5	2.2667	2.1946	1.0709	3.0709		1.8168
H6	2.2667	2.1946	1.0709	3.0709	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.539	N1	C2	H4	139.363
N1	C3	C2	48.461	N1	C3	H5	116.099
N1	C3	H6	116.099	C2	N1	C3	60.000
C2	C3	N1	48.461	C2	C3	H5	120.824
C2	C3	H6	120.824	C3	C2	H4	149.099
H5	C3	H6	116.046

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

using model chemistry: HF/6-31G

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	-0.365
2	C	0.063
3	C	-0.307
4	H	0.234
5	H	0.187
6	H	0.187

	x	y	z	Total
	2.319	1.478	0.000	2.750
CHELPG
AIM
ESP

	x	y	z
x	3.869	-0.555	0.000
y	-0.555	4.192	0.000
z	0.000	0.000	2.332

<r²>	33.494
(<r²>)^1/2	5.787

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

using model chemistry: HF/6-31G

States and conformations

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