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	hartrees
Energy at 0K	-132.292117
Energy at 298.15K	-132.294904
HF Energy	-131.820874
Nuclear repulsion energy	63.314247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3233	2.41
2	A'	3394	3218	19.54
3	A'	1798	1704	8.76
4	A'	1375	1304	11.67
5	A'	1112	1054	4.01
6	A'	917	870	24.15
7	A'	572	542	89.16
8	A"	3350	3176	12.64
9	A"	1174	1113	40.81
10	A"	1011	958	14.43
11	A"	748	709	6.31
12	A"	598	567	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.897	0.000
C2	-0.034	-0.476	0.637
C3	-0.034	-0.476	-0.637
H4	0.933	1.230	0.000
H5	-0.146	-0.900	1.614
H6	-0.146	-0.900	-1.614

	N1	C2	C3	H4	H5	H6
N1		1.5133	1.5133	1.0226	2.4179	2.4179
C2	1.5133		1.2747	2.0614	1.0709	2.2939
C3	1.5133	1.2747		2.0614	2.2939	1.0709
H4	1.0226	2.0614	2.0614		2.8820	2.8820
H5	2.4179	1.0709	2.2939	2.8820		3.2284
H6	2.4179	2.2939	1.0709	2.8820	3.2284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.091	N1	C2	H5	138.023
N1	C3	C2	65.091	N1	C3	H6	138.023
C2	N1	C3	49.818	C2	N1	H4	107.169
C2	C3	H6	155.806	C3	N1	H4	107.169
C3	C2	H5	155.806

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

using model chemistry: CCD/TZVP

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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