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	hartrees
Energy at 0K	-132.640757
Energy at 298.15K	-132.643763
HF Energy	-132.640757
Nuclear repulsion energy	63.525462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3093	5.83
2	A'	3041	2997	28.41
3	A'	1693	1669	7.72
4	A'	1484	1462	0.07
5	A'	1274	1256	8.52
6	A'	1021	1007	0.00
7	A'	968	954	57.48
8	A'	662	652	13.95
9	A"	3128	3083	26.04
10	A"	1097	1081	1.28
11	A"	961	947	0.14
12	A"	779	768	15.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.869	-0.165	0.000
C2	0.000	0.745	0.000
C3	0.659	-0.537	0.000
H4	0.040	1.832	0.000
H5	1.044	-0.965	0.925
H6	1.044	-0.965	-0.925

	N1	C2	C3	H4	H5	H6
N1		1.2580	1.5723	2.1937	2.2700	2.2700
C2	1.2580		1.4411	1.0873	2.2063	2.2063
C3	1.5723	1.4411		2.4476	1.0894	1.0894
H4	2.1937	1.0873	2.4476		3.1114	3.1114
H5	2.2700	2.2063	1.0894	3.1114		1.8499
H6	2.2700	2.2063	1.0894	3.1114	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.886	N1	C2	H4	138.452
N1	C3	C2	49.114	N1	C3	H5	115.855
N1	C3	H6	115.855	C2	N1	C3	60.000
C2	C3	N1	49.114	C2	C3	H5	120.724
C2	C3	H6	120.724	C3	C2	H4	150.661
H5	C3	H6	116.218

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

using model chemistry: B97D3/TZVP

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	-0.140
2	C	0.004
3	C	-0.251
4	H	0.125
5	H	0.131
6	H	0.131

	x	y	z	Total
	1.744	1.231	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	4.448	-0.508	0.000
y	-0.508	4.775	0.000
z	0.000	0.000	3.117

<r²>	33.464
(<r²>)^1/2	5.785

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

using model chemistry: B97D3/TZVP

States and conformations

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