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	hartrees
Energy at 0K	-132.271433
Energy at 298.15K	-132.274164
HF Energy	-131.795863
Nuclear repulsion energy	62.645990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3402	3.01
2	A'	3396	3396	10.86
3	A'	1778	1778	10.01
4	A'	1370	1370	12.70
5	A'	1085	1085	5.77
6	A'	895	895	24.12
7	A'	536	536	78.30
8	A"	3343	3343	15.04
9	A"	1165	1165	37.63
10	A"	977	977	17.48
11	A"	708	708	3.89
12	A"	594	594	2.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.906	0.000
C2	-0.036	-0.480	0.646
C3	-0.036	-0.480	-0.646
H4	0.938	1.236	0.000
H5	-0.129	-0.908	1.635
H6	-0.129	-0.908	-1.635

	N1	C2	C3	H4	H5	H6
N1		1.5288	1.5288	1.0278	2.4435	2.4435
C2	1.5288		1.2923	2.0755	1.0815	2.3228
C3	1.5288	1.2923		2.0755	2.3228	1.0815
H4	1.0278	2.0755	2.0755		2.8993	2.8993
H5	2.4435	1.0815	2.3228	2.8993		3.2698
H6	2.4435	2.3228	1.0815	2.8993	3.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.997	N1	C2	H5	138.174
N1	C3	C2	64.997	N1	C3	H6	138.174
C2	N1	C3	50.006	C2	N1	H4	106.919
C2	C3	H6	156.097	C3	N1	H4	106.919
C3	C2	H5	156.097

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

using model chemistry: MP3=FULL/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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