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	hartrees
Energy at 0K	-132.458423
Energy at 298.15K	-132.461142
HF Energy	-131.831061
Nuclear repulsion energy	63.027323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3365	3365
2	A'	3350	3350
3	A'	1731	1731
4	A'	1371	1371
5	A'	1068	1068
6	A'	885	885
7	A'	550	550
8	A"	3305	3305
9	A"	1152	1152
10	A"	970	970
11	A"	735	735
12	A"	567	567

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.479	0.641
C3	-0.036	-0.479	-0.641
H4	0.935	1.221	0.000
H5	-0.123	-0.899	1.621
H6	-0.123	-0.899	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5235	1.5235	1.0224	2.4257	2.4257
C2	1.5235		1.2815	2.0601	1.0700	2.3021
C3	1.5235	1.2815		2.0601	2.3021	1.0700
H4	1.0224	2.0601	2.0601		2.8708	2.8708
H5	2.4257	1.0700	2.3021	2.8708		3.2420
H6	2.4257	2.3021	1.0700	2.8708	3.2420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.130	N1	C2	H5	137.869
N1	C3	C2	65.130	N1	C3	H6	137.869
C2	N1	C3	49.740	C2	N1	H4	106.366
C2	C3	H6	156.364	C3	N1	H4	106.366
C3	C2	H5	156.364

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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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