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	hartrees
Energy at 0K	-132.298053
Energy at 298.15K	-132.300648
HF Energy	-131.793577
Nuclear repulsion energy	62.186761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3347	3247
2	A'	3302	3203
3	A'	1708	1657
4	A'	1342	1302
5	A'	1043	1012
6	A'	857	831
7	A'	498	483
8	A"	3290	3192
9	A"	1135	1101
10	A"	944	916
11	A"	646	626
12	A"	518	503

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.914	0.000
C2	-0.036	-0.484	0.651
C3	-0.036	-0.484	-0.651
H4	0.947	1.235	0.000
H5	-0.132	-0.914	1.643
H6	-0.132	-0.914	-1.643

	N1	C2	C3	H4	H5	H6
N1		1.5421	1.5421	1.0344	2.4599	2.4599
C2	1.5421		1.3020	2.0845	1.0856	2.3361
C3	1.5421	1.3020		2.0845	2.3361	1.0856
H4	1.0344	2.0845	2.0845		2.9126	2.9126
H5	2.4599	1.0856	2.3361	2.9126		3.2863
H6	2.4599	2.3361	1.0856	2.9126	3.2863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.029	N1	C2	H5	138.157
N1	C3	C2	65.029	N1	C3	H6	138.157
C2	N1	C3	49.942	C2	N1	H4	106.329
C2	C3	H6	156.046	C3	N1	H4	106.329
C3	C2	H5	156.046

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

using model chemistry: QCISD(T)=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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