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	hartrees
Energy at 0K	-132.243252
Energy at 298.15K	-132.245978
HF Energy	-131.785431
Nuclear repulsion energy	62.549716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3196	1.72
2	A'	3325	3150	30.50
3	A'	1762	1669	5.51
4	A'	1390	1317	12.54
5	A'	1095	1037	2.33
6	A'	890	843	18.48
7	A'	540	511	65.37
8	A"	3317	3142	12.34
9	A"	1174	1112	35.12
10	A"	972	921	14.01
11	A"	714	677	2.88
12	A"	583	552	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.906	0.000
C2	-0.038	-0.479	0.648
C3	-0.038	-0.479	-0.648
H4	0.950	1.219	0.000
H5	-0.119	-0.909	1.641
H6	-0.119	-0.909	-1.641

	N1	C2	C3	H4	H5	H6
N1		1.5288	1.5288	1.0357	2.4490	2.4490
C2	1.5288		1.2956	2.0682	1.0861	2.3309
C3	1.5288	1.2956		2.0682	2.3309	1.0861
H4	1.0357	2.0682	2.0682		2.8927	2.8927
H5	2.4490	1.0861	2.3309	2.8927		3.2830
H6	2.4490	2.3309	1.0861	2.8927	3.2830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.931	N1	C2	H5	138.330
N1	C3	C2	64.931	N1	C3	H6	138.330
C2	N1	C3	50.138	C2	N1	H4	105.902
C2	C3	H6	156.193	C3	N1	H4	105.902
C3	C2	H5	156.193

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

using model chemistry: CCSD/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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