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	hartrees
Energy at 0K	-132.603951
Energy at 298.15K	-132.606941
HF Energy	-132.603951
Nuclear repulsion energy	63.156910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3109	6.89
2	A'	3030	3004	26.27
3	A'	1691	1677	7.41
4	A'	1450	1438	0.03
5	A'	1280	1269	7.17
6	A'	995	987	1.44
7	A'	952	944	47.76
8	A'	668	663	12.46
9	A"	3124	3098	29.65
10	A"	1077	1067	1.24
11	A"	948	940	0.16
12	A"	766	760	12.39

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.171	0.000
C2	0.000	0.750	0.000
C3	0.660	-0.537	0.000
H4	0.039	1.846	0.000
H5	1.052	-0.967	0.933
H6	1.052	-0.967	-0.933

	N1	C2	C3	H4	H5	H6
N1		1.2684	1.5754	2.2135	2.2824	2.2824
C2	1.2684		1.4466	1.0968	2.2200	2.2200
C3	1.5754	1.4466		2.4628	1.1000	1.1000
H4	2.2135	1.0968	2.4628		3.1327	3.1327
H5	2.2824	2.2200	1.1000	3.1327		1.8665
H6	2.2824	2.2200	1.1000	3.1327	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.590	N1	C2	H4	138.616
N1	C3	C2	49.410	N1	C3	H5	115.965
N1	C3	H6	115.965	C2	N1	C3	60.000
C2	C3	N1	49.410	C2	C3	H5	120.720
C2	C3	H6	120.720	C3	C2	H4	150.794
H5	C3	H6	116.073

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

using model chemistry: B97D3/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	-0.146
2	C	0.025
3	C	0.035
4	H	0.011
5	H	0.037
6	H	0.037

	x	y	z	Total
	1.577	1.230	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	3.797	-0.576	0.000
y	-0.576	4.425	0.000
z	0.000	0.000	2.767

<r²>	33.514
(<r²>)^1/2	5.789

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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