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	hartrees
Energy at 0K	-132.549096
Energy at 298.15K	-132.552159
HF Energy	-132.549096
Nuclear repulsion energy	63.711700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3108	1.14
2	A'	3115	2997	25.07
3	A'	1757	1690	9.26
4	A'	1498	1441	0.34
5	A'	1337	1287	6.41
6	A'	1051	1011	0.15
7	A'	1005	967	54.61
8	A'	715	688	15.97
9	A"	3210	3089	19.25
10	A"	1106	1064	1.63
11	A"	983	946	0.20
12	A"	798	768	17.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.170	0.000
C2	0.000	0.744	0.000
C3	0.653	-0.531	0.000
H4	0.039	1.833	0.000
H5	1.045	-0.958	0.926
H6	1.045	-0.958	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2579	1.5596	2.1971	2.2632	2.2632
C2	1.2579		1.4328	1.0894	2.2017	2.2017
C3	1.5596	1.4328		2.4424	1.0926	1.0926
H4	2.1971	1.0894	2.4424		3.1080	3.1080
H5	2.2632	2.2017	1.0926	3.1080		1.8526
H6	2.2632	2.2017	1.0926	3.1080	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.509	N1	C2	H4	138.667
N1	C3	C2	49.491	N1	C3	H5	116.038
N1	C3	H6	116.038	C2	N1	C3	60.000
C2	C3	N1	49.491	C2	C3	H5	120.751
C2	C3	H6	120.751	C3	C2	H4	150.824
H5	C3	H6	115.953

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

using model chemistry: HSEh1PBE/aug-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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Number	Element	Mulliken
1	N	-0.458
2	C	0.494
3	C	0.906
4	H	-0.215
5	H	-0.363
6	H	-0.363

	x	y	z	Total
	1.809	1.275	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	4.759	-0.412	0.000
y	-0.412	4.867	0.000
z	0.000	0.000	3.495

<r²>	33.360
(<r²>)^1/2	5.776

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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