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	hartrees
Energy at 0K	-132.448215
Energy at 298.15K	-132.444139
HF Energy	-131.839713
Nuclear repulsion energy	64.770596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3419	0.93
2	A'	3258	3258	37.74
3	A'	1952	1952	26.51
4	A'	1652	1652	0.46
5	A'	1387	1387	13.52
6	A'	1152	1152	8.20
7	A'	1116	1116	42.99
8	A'	850	850	22.65
9	A"	3341	3341	41.19
10	A"	1222	1222	3.46
11	A"	1089	1089	0.06
12	A"	886	886	13.32

Atom	x (Å)	y (Å)	z (Å)
N1	-0.830	-0.156	0.000
C2	0.000	0.751	0.000
C3	0.624	-0.548	0.000
H4	0.041	1.825	0.000
H5	1.012	-0.978	0.912
H6	1.012	-0.978	-0.912

	N1	C2	C3	H4	H5	H6
N1		1.2292	1.5052	2.1641	2.2138	2.2138
C2	1.2292		1.4407	1.0750	2.2015	2.2015
C3	1.5052	1.4407		2.4435	1.0810	1.0810
H4	2.1641	1.0750	2.4435		3.1040	3.1040
H5	2.2138	2.2015	1.0810	3.1040		1.8246
H6	2.2138	2.2015	1.0810	3.1040	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	68.100	N1	C2	H4	139.722
N1	C3	C2	49.266	N1	C3	H5	116.794
N1	C3	H6	116.794	C2	N1	C3	62.634
C2	C3	N1	49.266	C2	C3	H5	120.965
C2	C3	H6	120.965	C3	C2	H4	152.178
H5	C3	H6	115.117

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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