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	hartrees
Energy at 0K	-132.303548
Energy at 298.15K	-132.306583
HF Energy	-131.846434
Nuclear repulsion energy	63.091404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3119	0.98
2	A'	3135	3007	17.59
3	A'	1715	1645	8.64
4	A'	1511	1450	0.08
5	A'	1330	1276	8.01
6	A'	1045	1002	0.35
7	A'	1002	961	49.10
8	A'	684	656	9.23
9	A"	3230	3099	22.25
10	A"	1108	1063	1.91
11	A"	979	939	0.31
12	A"	778	747	15.56

Atom	x (Å)	y (Å)	z (Å)
N1	-0.873	-0.172	0.000
C2	0.000	0.752	0.000
C3	0.662	-0.537	0.000
H4	0.042	1.845	0.000
H5	1.051	-0.967	0.932
H6	1.051	-0.967	-0.932

	N1	C2	C3	H4	H5	H6
N1		1.2714	1.5780	2.2150	2.2811	2.2811
C2	1.2714		1.4492	1.0939	2.2199	2.2199
C3	1.5780	1.4492		2.4618	1.0975	1.0975
H4	2.2150	1.0939	2.4618		3.1296	3.1296
H5	2.2811	2.2199	1.0975	3.1296		1.8639
H6	2.2811	2.2199	1.0975	3.1296	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.558	N1	C2	H4	138.802
N1	C3	C2	49.442	N1	C3	H5	115.819
N1	C3	H6	115.819	C2	N1	C3	60.000
C2	C3	N1	49.442	C2	C3	H5	120.676
C2	C3	H6	120.676	C3	C2	H4	150.639
H5	C3	H6	116.238

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

using model chemistry: QCISD/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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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