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	hartrees
Energy at 0K	-132.653005
Energy at 298.15K	-132.656066
HF Energy	-132.653005
Nuclear repulsion energy	63.716795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3102	1.35
2	A'	3115	2985	20.15
3	A'	1770	1696	9.55
4	A'	1491	1428	0.18
5	A'	1344	1288	7.10
6	A'	1041	997	0.63
7	A'	999	957	55.21
8	A'	719	689	14.56
9	A"	3212	3078	21.22
10	A"	1106	1059	1.29
11	A"	984	943	0.11
12	A"	805	771	14.49

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.170	0.000
C2	0.000	0.743	0.000
C3	0.653	-0.531	0.000
H4	0.040	1.833	0.000
H5	1.046	-0.959	0.927
H6	1.046	-0.959	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2571	1.5590	2.1974	2.2654	2.2654
C2	1.2571		1.4321	1.0905	2.2029	2.2029
C3	1.5590	1.4321		2.4428	1.0945	1.0945
H4	2.1974	1.0905	2.4428		3.1095	3.1095
H5	2.2654	2.2029	1.0945	3.1095		1.8547
H6	2.2654	2.2029	1.0945	3.1095	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.519	N1	C2	H4	138.668
N1	C3	C2	49.481	N1	C3	H5	116.148
N1	C3	H6	116.148	C2	N1	C3	60.000
C2	C3	N1	49.481	C2	C3	H5	120.772
C2	C3	H6	120.772	C3	C2	H4	150.813
H5	C3	H6	115.842

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

using model chemistry: mPW1PW91/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	-0.162
2	C	0.014
3	C	-0.014
4	H	0.040
5	H	0.061
6	H	0.061

	x	y	z	Total
	1.677	1.290	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	3.724	-0.544	0.000
y	-0.544	4.278	0.000
z	0.000	0.000	2.700

<r²>	33.098
(<r²>)^1/2	5.753

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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