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	hartrees
Energy at 0K	-132.666920
Energy at 298.15K	-132.670001
HF Energy	-132.666920
Nuclear repulsion energy	64.212638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3088	2.00
2	A'	3117	2984	25.69
3	A'	1768	1692	10.00
4	A'	1513	1449	0.10
5	A'	1341	1284	8.09
6	A'	1060	1014	0.12
7	A'	1010	966	54.23
8	A'	730	698	14.93
9	A"	3205	3067	21.03
10	A"	1118	1070	1.67
11	A"	996	953	0.15
12	A"	815	780	15.85

Atom	x (Å)	y (Å)	z (Å)
N1	-0.858	-0.167	0.000
C2	0.000	0.738	0.000
C3	0.649	-0.529	0.000
H4	0.040	1.816	0.000
H5	1.036	-0.952	0.917
H6	1.036	-0.952	-0.917

	N1	C2	C3	H4	H5	H6
N1		1.2466	1.5504	2.1764	2.2467	2.2467
C2	1.2466		1.4230	1.0791	2.1841	2.1841
C3	1.5504	1.4230		2.4226	1.0818	1.0818
H4	2.1764	1.0791	2.4226		3.0816	3.0816
H5	2.2467	2.1841	1.0818	3.0816		1.8344
H6	2.2467	2.1841	1.0818	3.0816	1.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.654	N1	C2	H4	138.604
N1	C3	C2	49.346	N1	C3	H5	116.057
N1	C3	H6	116.057	C2	N1	C3	60.000
C2	C3	N1	49.346	C2	C3	H5	120.763
C2	C3	H6	120.763	C3	C2	H4	150.742
H5	C3	H6	115.957

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

using model chemistry: B1B95/cc-pVTZ

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	-0.133
2	C	-0.045
3	C	-0.190
4	H	0.132
5	H	0.118
6	H	0.118

	x	y	z	Total
	1.756	1.263	0.000	2.164
CHELPG
AIM
ESP

	x	y	z
x	4.175	-0.482	0.000
y	-0.482	4.538	0.000
z	0.000	0.000	3.092

<r²>	32.854
(<r²>)^1/2	5.732

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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