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	hartrees
Energy at 0K	-132.637178
Energy at 298.15K	-132.640161
HF Energy	-132.637178
Nuclear repulsion energy	62.188371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3148	1.38
2	A'	3147	3025	19.77
3	A'	1647	1583	6.76
4	A'	1504	1445	1.50
5	A'	1240	1192	14.74
6	A'	1052	1011	15.77
7	A'	991	952	69.13
8	A'	623	599	8.50
9	A"	3262	3135	27.83
10	A"	1099	1057	0.38
11	A"	951	914	0.05
12	A"	796	766	31.64

Atom	x (Å)	y (Å)	z (Å)
N1	-0.894	-0.162	0.000
C2	0.000	0.764	0.000
C3	0.681	-0.555	0.000
H4	0.058	1.843	0.000
H5	1.058	-0.981	0.926
H6	1.058	-0.981	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2875	1.6230	2.2205	2.3103	2.3103
C2	1.2875		1.4840	1.0811	2.2407	2.2407
C3	1.6230	1.4840		2.4776	1.0866	1.0866
H4	2.2205	1.0811	2.4776		3.1358	3.1358
H5	2.3103	2.2407	1.0866	3.1358		1.8512
H6	2.3103	2.2407	1.0866	3.1358	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.290	N1	C2	H4	139.098
N1	C3	C2	48.710	N1	C3	H5	115.576
N1	C3	H6	115.576	C2	N1	C3	60.000
C2	C3	N1	48.710	C2	C3	H5	120.517
C2	C3	H6	120.517	C3	C2	H4	149.611
H5	C3	H6	116.821

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

using model chemistry: B3LYP/SDD

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	-0.113
2	C	-0.155
3	C	-0.431
4	H	0.250
5	H	0.224
6	H	0.224

	x	y	z	Total
	2.067	1.259	0.000	2.420
CHELPG
AIM
ESP

	x	y	z
x	4.006	-0.540	0.000
y	-0.540	4.267	0.000
z	0.000	0.000	2.390

<r²>	34.401
(<r²>)^1/2	5.865

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

using model chemistry: B3LYP/SDD

States and conformations

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