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	hartrees
Energy at 0K	-132.417445
Energy at 298.15K	-132.420529
HF Energy	-131.884795
Nuclear repulsion energy	63.950171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3073	0.32
2	A'	3138	2960	19.03
3	A'	1753	1653	9.33
4	A'	1539	1452	0.32
5	A'	1346	1270	7.80
6	A'	1081	1020	0.16
7	A'	1029	971	48.33
8	A'	723	681	13.04
9	A"	3231	3048	15.42
10	A"	1133	1069	2.06
11	A"	1008	950	0.40
12	A"	808	762	17.28

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.167	0.000
C2	0.000	0.741	0.000
C3	0.654	-0.531	0.000
H4	0.040	1.820	0.000
H5	1.036	-0.956	0.919
H6	1.036	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2524	1.5590	2.1822	2.2520	2.2520
C2	1.2524		1.4306	1.0792	2.1910	2.1910
C3	1.5590	1.4306		2.4296	1.0826	1.0826
H4	2.1822	1.0792	2.4296		3.0892	3.0892
H5	2.2520	2.1910	1.0826	3.0892		1.8383
H6	2.2520	2.1910	1.0826	3.0892	1.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.698	N1	C2	H4	138.638
N1	C3	C2	49.302	N1	C3	H5	115.801
N1	C3	H6	115.801	C2	N1	C3	60.000
C2	C3	N1	49.302	C2	C3	H5	120.718
C2	C3	H6	120.718	C3	C2	H4	150.664
H5	C3	H6	116.220

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

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

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