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	hartrees
Energy at 0K	-132.608884
Energy at 298.15K	-132.611685
HF Energy	-132.608884
Nuclear repulsion energy	63.663448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3234	2.12
2	A'	3359	3214	22.91
3	A'	1818	1740	8.05
4	A'	1365	1306	10.88
5	A'	1094	1047	5.01
6	A'	913	873	28.57
7	A'	587	562	91.61
8	A"	3317	3174	17.40
9	A"	1175	1124	44.33
10	A"	987	944	14.45
11	A"	787	753	8.57
12	A"	594	569	6.28

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.889	0.000
C2	-0.035	-0.472	0.634
C3	-0.035	-0.472	-0.634
H4	0.929	1.229	0.000
H5	-0.133	-0.893	1.614
H6	-0.133	-0.893	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.5014	1.5014	1.0219	2.4059	2.4059
C2	1.5014		1.2677	2.0551	1.0711	2.2889
C3	1.5014	1.2677		2.0551	2.2889	1.0711
H4	1.0219	2.0551	2.0551		2.8694	2.8694
H5	2.4059	1.0711	2.2889	2.8694		3.2279
H6	2.4059	2.2889	1.0711	2.8694	3.2279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.029	N1	C2	H5	137.921
N1	C3	C2	65.029	N1	C3	H6	137.921
C2	N1	C3	49.943	C2	N1	H4	107.547
C2	C3	H6	156.220	C3	N1	H4	107.547
C3	C2	H5	156.220

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: B1B95/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	-0.342
2	C	-0.088
3	C	-0.088
4	H	0.204
5	H	0.157
6	H	0.157

	x	y	z	Total
	1.232	-1.676	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	2.955	0.337	0.000
y	0.337	4.166	0.000
z	0.000	0.000	4.847

<r²>	33.167
(<r²>)^1/2	5.759