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	hartrees
Energy at 0K	-132.407443
Energy at 298.15K	-132.410522
HF Energy	-131.879031
Nuclear repulsion energy	63.811985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3109	0.88
2	A'	3152	2987	19.49
3	A'	1743	1651	9.66
4	A'	1552	1471	0.05
5	A'	1339	1268	9.06
6	A'	1088	1031	0.39
7	A'	1034	980	50.07
8	A'	700	663	11.51
9	A"	3245	3075	19.88
10	A"	1143	1083	2.25
11	A"	1004	951	0.14
12	A"	816	773	17.30

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.166	0.000
C2	0.000	0.743	0.000
C3	0.656	-0.534	0.000
H4	0.043	1.820	0.000
H5	1.037	-0.958	0.920
H6	1.037	-0.958	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2545	1.5652	2.1831	2.2565	2.2565
C2	1.2545		1.4353	1.0778	2.1943	2.1943
C3	1.5652	1.4353		2.4321	1.0822	1.0822
H4	2.1831	1.0778	2.4321		3.0906	3.0906
H5	2.2565	2.1943	1.0822	3.0906		1.8397
H6	2.2565	2.1943	1.0822	3.0906	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.806	N1	C2	H4	138.669
N1	C3	C2	49.194	N1	C3	H5	115.732
N1	C3	H6	115.732	C2	N1	C3	60.000
C2	C3	N1	49.194	C2	C3	H5	120.642
C2	C3	H6	120.642	C3	C2	H4	150.526
H5	C3	H6	116.411

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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

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