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	hartrees
Energy at 0K	-132.189055
Energy at 298.15K	-132.191909
HF Energy	-131.787720
Nuclear repulsion energy	63.142286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3189	5.97
2	A'	3447	3185	19.84
3	A'	1844	1704	5.41
4	A'	1424	1316	13.93
5	A'	1140	1053	5.29
6	A'	935	864	21.85
7	A'	593	548	72.35
8	A"	3389	3131	17.45
9	A"	1210	1118	38.53
10	A"	1015	938	14.33
11	A"	790	730	4.13
12	A"	644	595	4.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.896	0.000
C2	-0.037	-0.474	0.641
C3	-0.037	-0.474	-0.641
H4	0.936	1.222	0.000
H5	-0.116	-0.900	1.631
H6	-0.116	-0.900	-1.631

	N1	C2	C3	H4	H5	H6
N1		1.5128	1.5128	1.0266	2.4271	2.4271
C2	1.5128		1.2823	2.0580	1.0800	2.3126
C3	1.5128	1.2823		2.0580	2.3126	1.0800
H4	1.0266	2.0580	2.0580		2.8755	2.8755
H5	2.4271	1.0800	2.3126	2.8755		3.2611
H6	2.4271	2.3126	1.0800	2.8755	3.2611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.924	N1	C2	H5	138.198
N1	C3	C2	64.924	N1	C3	H6	138.198
C2	N1	C3	50.153	C2	N1	H4	106.709
C2	C3	H6	156.358	C3	N1	H4	106.709
C3	C2	H5	156.358

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

using model chemistry: CID/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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