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	hartrees
Energy at 0K	-132.258432
Energy at 298.15K	-132.261212
HF Energy	-131.787547
Nuclear repulsion energy	63.239583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3232	10.99
2	A'	3457	3221	1.94
3	A'	1816	1692	9.39
4	A'	1388	1293	13.28
5	A'	1126	1049	5.26
6	A'	927	864	25.58
7	A'	554	516	98.48
8	A"	3398	3165	14.03
9	A"	1196	1115	47.07
10	A"	1012	943	14.32
11	A"	739	689	7.46
12	A"	614	572	5.95

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.896	0.000
C2	-0.033	-0.476	0.640
C3	-0.033	-0.476	-0.640
H4	0.929	1.237	0.000
H5	-0.153	-0.897	1.616
H6	-0.153	-0.897	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5138	1.5138	1.0204	2.4163	2.4163
C2	1.5138		1.2808	2.0661	1.0692	2.2984
C3	1.5138	1.2808		2.0661	2.2984	1.0692
H4	1.0204	2.0661	2.0661		2.8871	2.8871
H5	2.4163	1.0692	2.2984	2.8871		3.2318
H6	2.4163	2.2984	1.0692	2.8871	3.2318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.973	N1	C2	H5	137.956
N1	C3	C2	64.973	N1	C3	H6	137.956
C2	N1	C3	50.054	C2	N1	H4	107.640
C2	C3	H6	155.831	C3	N1	H4	107.640
C3	C2	H5	155.831

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

using model chemistry: MP3=FULL/6-31+G**

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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