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	hartrees
Energy at 0K	-131.387334
Energy at 298.15K	-131.390286
HF Energy	-131.062797
Nuclear repulsion energy	61.776906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3139	1.12
2	A'	3158	3061	4.68
3	A'	1585	1536	3.06
4	A'	1510	1464	1.86
5	A'	1199	1162	16.63
6	A'	1027	995	19.23
7	A'	944	915	37.43
8	A'	593	575	2.16
9	A"	3264	3163	12.56
10	A"	1106	1072	1.26
11	A"	956	927	0.24
12	A"	781	757	26.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.905	-0.148	0.000
C2	0.000	0.765	0.000
C3	0.693	-0.569	0.000
H4	0.076	1.842	0.000
H5	1.051	-0.993	0.931
H6	1.051	-0.993	-0.931

	N1	C2	C3	H4	H5	H6
N1		1.2855	1.6534	2.2180	2.3258	2.3258
C2	1.2855		1.5036	1.0792	2.2499	2.2499
C3	1.6534	1.5036		2.4885	1.0839	1.0839
H4	2.2180	1.0792	2.4885		3.1388	3.1388
H5	2.3258	2.2499	1.0839	3.1388		1.8628
H6	2.3258	2.2499	1.0839	3.1388	1.8628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	72.231	N1	C2	H4	139.254
N1	C3	C2	47.769	N1	C3	H5	114.752
N1	C3	H6	114.752	C2	N1	C3	60.000
C2	C3	N1	47.769	C2	C3	H5	119.929
C2	C3	H6	119.929	C3	C2	H4	148.515
H5	C3	H6	118.476

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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