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	hartrees
Energy at 0K	-132.459956
Energy at 298.15K	-132.462675
HF Energy	-131.829288
Nuclear repulsion energy	63.196012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3369	3247
2	A'	3366	3244
3	A'	1740	1677
4	A'	1365	1316
5	A'	1072	1033
6	A'	891	859
7	A'	544	524
8	A"	3282	3163
9	A"	1158	1116
10	A"	979	944
11	A"	731	705
12	A"	556	536

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.899	0.000
C2	-0.037	-0.477	0.640
C3	-0.037	-0.477	-0.640
H4	0.930	1.228	0.000
H5	-0.117	-0.900	1.616
H6	-0.117	-0.900	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5175	1.5175	1.0211	2.4200	2.4200
C2	1.5175		1.2794	2.0619	1.0674	2.2968
C3	1.5175	1.2794		2.0619	2.2968	1.0674
H4	1.0211	2.0619	2.0619		2.8705	2.8705
H5	2.4200	1.0674	2.2968	2.8705		3.2327
H6	2.4200	2.2968	1.0674	2.8705	3.2327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.068	N1	C2	H5	138.177
N1	C3	C2	65.068	N1	C3	H6	138.177
C2	N1	C3	49.865	C2	N1	H4	106.992
C2	C3	H6	156.195	C3	N1	H4	106.992
C3	C2	H5	156.195

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: CCSD(T)=FULL/aug-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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