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	hartrees
Energy at 0K	-132.594979
Energy at 298.15K	-132.597979
HF Energy	-132.594979
Nuclear repulsion energy	63.332303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3091	10.80
2	A'	3052	2993	30.03
3	A'	1705	1672	7.66
4	A'	1506	1476	0.26
5	A'	1294	1269	7.39
6	A'	1018	998	0.40
7	A'	974	955	50.76
8	A'	683	670	12.65
9	A"	3136	3074	35.92
10	A"	1108	1086	1.13
11	A"	966	947	0.08
12	A"	764	749	12.09

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.171	0.000
C2	0.000	0.750	0.000
C3	0.659	-0.534	0.000
H4	0.036	1.840	0.000
H5	1.049	-0.966	0.926
H6	1.049	-0.966	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2666	1.5711	2.2059	2.2738	2.2738
C2	1.2666		1.4432	1.0909	2.2141	2.2141
C3	1.5711	1.4432		2.4546	1.0939	1.0939
H4	2.2059	1.0909	2.4546		3.1238	3.1238
H5	2.2738	2.2141	1.0939	3.1238		1.8527
H6	2.2738	2.2141	1.0939	3.1238	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.530	N1	C2	H4	138.549
N1	C3	C2	49.470	N1	C3	H5	115.969
N1	C3	H6	115.969	C2	N1	C3	60.000
C2	C3	N1	49.470	C2	C3	H5	120.932
C2	C3	H6	120.932	C3	C2	H4	150.921
H5	C3	H6	115.737

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

using model chemistry: B97D3/6-31G*

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	-0.300
2	C	0.087
3	C	-0.279
4	H	0.165
5	H	0.163
6	H	0.163

	x	y	z	Total
	1.694	1.231	0.000	2.094
CHELPG
AIM
ESP

	x	y	z
x	3.731	-0.549	0.000
y	-0.549	4.304	0.000
z	0.000	0.000	2.595

<r²>	33.337
(<r²>)^1/2	5.774

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

using model chemistry: B97D3/6-31G*

States and conformations

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