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	hartrees
Energy at 0K	-132.634180
Energy at 298.15K	-132.637226
HF Energy	-132.442941
Nuclear repulsion energy	63.831601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3097	1.09
2	A'	3133	3005	20.92
3	A'	1702	1633	8.89
4	A'	1523	1461	0.21
5	A'	1302	1249	8.82
6	A'	1059	1016	0.10
7	A'	1002	962	52.72
8	A'	670	643	12.61
9	A"	3218	3087	14.86
10	A"	1120	1075	1.66
11	A"	991	951	0.38
12	A"	805	772	17.37

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.165	0.000
C2	0.000	0.742	0.000
C3	0.657	-0.534	0.000
H4	0.041	1.820	0.000
H5	1.035	-0.958	0.919
H6	1.035	-0.958	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2537	1.5660	2.1816	2.2543	2.2543
C2	1.2537		1.4356	1.0778	2.1922	2.1922
C3	1.5660	1.4356		2.4328	1.0800	1.0800
H4	2.1816	1.0778	2.4328		3.0895	3.0895
H5	2.2543	2.1922	1.0800	3.0895		1.8374
H6	2.2543	2.1922	1.0800	3.0895	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.859	N1	C2	H4	138.552
N1	C3	C2	49.141	N1	C3	H5	115.628
N1	C3	H6	115.628	C2	N1	C3	60.000
C2	C3	N1	49.141	C2	C3	H5	120.599
C2	C3	H6	120.599	C3	C2	H4	150.589
H5	C3	H6	116.561

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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