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	hartrees
Energy at 0K	-132.427356
Energy at 298.15K	-132.430424
HF Energy	-131.890079
Nuclear repulsion energy	63.846698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	0.46
2	A'	3145	3145	19.00
3	A'	1735	1735	9.53
4	A'	1539	1539	0.18
5	A'	1332	1332	8.71
6	A'	1073	1073	0.44
7	A'	1022	1022	50.31
8	A'	703	703	12.09
9	A"	3236	3236	15.98
10	A"	1132	1132	1.95
11	A"	1003	1003	0.31
12	A"	805	805	17.53

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.167	0.000
C2	0.000	0.743	0.000
C3	0.656	-0.533	0.000
H4	0.042	1.820	0.000
H5	1.037	-0.956	0.919
H6	1.037	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2546	1.5635	2.1837	2.2543	2.2543
C2	1.2546		1.4342	1.0782	2.1920	2.1920
C3	1.5635	1.4342		2.4317	1.0812	1.0812
H4	2.1837	1.0782	2.4317		3.0887	3.0887
H5	2.2543	2.1920	1.0812	3.0887		1.8383
H6	2.2543	2.1920	1.0812	3.0887	1.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.751	N1	C2	H4	138.683
N1	C3	C2	49.249	N1	C3	H5	115.741
N1	C3	H6	115.741	C2	N1	C3	60.000
C2	C3	N1	49.249	C2	C3	H5	120.603
C2	C3	H6	120.603	C3	C2	H4	150.566
H5	C3	H6	116.451

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

using model chemistry: CCSD/Def2TZVPP

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: CCSD/Def2TZVPP

States and conformations

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