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	hartrees
Energy at 0K	-132.561734
Energy at 298.15K	-132.564782
HF Energy	-132.561734
Nuclear repulsion energy	63.104204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3162	0.86
2	A'	3183	3035	10.10
3	A'	1708	1628	6.52
4	A'	1546	1474	0.45
5	A'	1298	1238	11.40
6	A'	1083	1033	12.90
7	A'	1020	972	56.27
8	A'	677	646	8.42
9	A"	3284	3132	22.11
10	A"	1132	1080	0.91
11	A"	987	941	0.00
12	A"	814	776	25.55

Atom	x (Å)	y (Å)	z (Å)
N1	-0.878	-0.166	0.000
C2	0.000	0.753	0.000
C3	0.666	-0.542	0.000
H4	0.053	1.828	0.000
H5	1.048	-0.967	0.918
H6	1.048	-0.967	-0.918

	N1	C2	C3	H4	H5	H6
N1		1.2709	1.5891	2.2001	2.2795	2.2795
C2	1.2709		1.4563	1.0759	2.2140	2.2140
C3	1.5891	1.4563		2.4477	1.0819	1.0819
H4	2.2001	1.0759	2.4477		3.1057	3.1057
H5	2.2795	2.2140	1.0819	3.1057		1.8368
H6	2.2795	2.2140	1.0819	3.1057	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.906	N1	C2	H4	139.128
N1	C3	C2	49.094	N1	C3	H5	115.875
N1	C3	H6	115.875	C2	N1	C3	60.000
C2	C3	N1	49.094	C2	C3	H5	120.740
C2	C3	H6	120.740	C3	C2	H4	149.967
H5	C3	H6	116.184

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

using model chemistry: B1B95/6-31G

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	-0.299
2	C	0.053
3	C	-0.312
4	H	0.193
5	H	0.182
6	H	0.182

	x	y	z	Total
	1.960	1.326	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	3.761	-0.552	0.000
y	-0.552	4.178	0.000
z	0.000	0.000	2.419

<r²>	33.658
(<r²>)^1/2	5.802

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

using model chemistry: B1B95/6-31G

States and conformations

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