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	hartrees
Energy at 0K	-132.269611
Energy at 298.15K	-132.272293
HF Energy	-131.795007
Nuclear repulsion energy	62.464132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3262	2.00
2	A'	3342	3237	15.43
3	A'	1747	1692	10.14
4	A'	1360	1317	11.94
5	A'	1068	1034	5.36
6	A'	883	855	24.38
7	A'	527	511	73.92
8	A"	3309	3206	14.00
9	A"	1151	1115	36.93
10	A"	966	936	16.52
11	A"	682	660	3.52
12	A"	560	542	3.61

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.908	0.000
C2	-0.036	-0.481	0.648
C3	-0.036	-0.481	-0.648
H4	0.942	1.238	0.000
H5	-0.129	-0.909	1.640
H6	-0.129	-0.909	-1.640

	N1	C2	C3	H4	H5	H6
N1		1.5330	1.5330	1.0318	2.4497	2.4497
C2	1.5330		1.2963	2.0810	1.0844	2.3299
C3	1.5330	1.2963		2.0810	2.3299	1.0844
H4	1.0318	2.0810	2.0810		2.9059	2.9059
H5	2.4497	1.0844	2.3299	2.9059		3.2806
H6	2.4497	2.3299	1.0844	2.9059	3.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.990	N1	C2	H5	138.099
N1	C3	C2	64.990	N1	C3	H6	138.099
C2	N1	C3	50.021	C2	N1	H4	106.828
C2	C3	H6	156.195	C3	N1	H4	106.828
C3	C2	H5	156.195

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

using model chemistry: QCISD/aug-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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