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	hartrees
Energy at 0K	-132.520784
Energy at 298.15K	-132.523861
HF Energy	-132.520784
Nuclear repulsion energy	63.877847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3104	2.99
2	A'	3136	2989	23.00
3	A'	1782	1698	9.36
4	A'	1541	1469	0.04
5	A'	1359	1295	6.97
6	A'	1061	1011	0.11
7	A'	1021	973	57.26
8	A'	738	704	14.43
9	A"	3222	3071	26.18
10	A"	1135	1082	1.19
11	A"	1001	954	0.04
12	A"	803	765	13.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.172	0.000
C2	0.000	0.743	0.000
C3	0.651	-0.528	0.000
H4	0.037	1.828	0.000
H5	1.043	-0.957	0.921
H6	1.043	-0.957	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2564	1.5537	2.1923	2.2568	2.2568
C2	1.2564		1.4285	1.0856	2.1975	2.1975
C3	1.5537	1.4285		2.4351	1.0895	1.0895
H4	2.1923	1.0856	2.4351		3.1015	3.1015
H5	2.2568	2.1975	1.0895	3.1015		1.8430
H6	2.2568	2.1975	1.0895	3.1015	1.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.385	N1	C2	H4	138.694
N1	C3	C2	49.615	N1	C3	H5	116.151
N1	C3	H6	116.151	C2	N1	C3	60.000
C2	C3	N1	49.615	C2	C3	H5	120.964
C2	C3	H6	120.964	C3	C2	H4	150.921
H5	C3	H6	115.520

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

using model chemistry: PBE1PBE/6-31G**

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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Number	Element	Mulliken
1	N	-0.308
2	C	0.070
3	C	-0.326
4	H	0.195
5	H	0.185
6	H	0.185

	x	y	z	Total
	1.772	1.292	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	3.664	-0.522	0.000
y	-0.522	4.184	0.000
z	0.000	0.000	2.550

<r²>	32.971
(<r²>)^1/2	5.742

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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