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	hartrees
Energy at 0K	-132.428524
Energy at 298.15K	-132.431587
HF Energy	-131.889943
Nuclear repulsion energy	63.811717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3257	0.51
2	A'	3143	3143	18.91
3	A'	1727	1727	9.90
4	A'	1537	1537	0.18
5	A'	1328	1328	8.73
6	A'	1071	1071	0.43
7	A'	1020	1020	50.54
8	A'	699	699	12.14
9	A"	3235	3235	15.96
10	A"	1130	1130	1.91
11	A"	1001	1001	0.31
12	A"	803	803	17.36

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.167	0.000
C2	0.000	0.743	0.000
C3	0.656	-0.533	0.000
H4	0.041	1.821	0.000
H5	1.037	-0.956	0.920
H6	1.037	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2556	1.5644	2.1845	2.2547	2.2547
C2	1.2556		1.4352	1.0783	2.1925	2.1925
C3	1.5644	1.4352		2.4330	1.0813	1.0813
H4	2.1845	1.0783	2.4330		3.0898	3.0898
H5	2.2547	2.1925	1.0813	3.0898		1.8393
H6	2.2547	2.1925	1.0813	3.0898	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.738	N1	C2	H4	138.643
N1	C3	C2	49.262	N1	C3	H5	115.698
N1	C3	H6	115.698	C2	N1	C3	60.000
C2	C3	N1	49.262	C2	C3	H5	120.566
C2	C3	H6	120.566	C3	C2	H4	150.619
H5	C3	H6	116.533

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

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

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