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	hartrees
Energy at 0K	-132.262030
Energy at 298.15K	-132.264736
HF Energy	-131.799865
Nuclear repulsion energy	62.944241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3216	1.20
2	A'	3350	3208	30.67
3	A'	1754	1680	5.53
4	A'	1406	1346	16.69
5	A'	1098	1051	2.15
6	A'	901	863	25.86
7	A'	538	515	86.53
8	A"	3299	3159	8.47
9	A"	1191	1140	41.98
10	A"	969	928	14.03
11	A"	694	665	5.33
12	A"	570	546	6.63

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.901	0.000
C2	-0.034	-0.479	0.642
C3	-0.034	-0.479	-0.642
H4	0.936	1.233	0.000
H5	-0.145	-0.897	1.628
H6	-0.145	-0.897	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5216	1.5216	1.0252	2.4283	2.4283
C2	1.5216		1.2848	2.0696	1.0769	2.3117
C3	1.5216	1.2848		2.0696	2.3117	1.0769
H4	1.0252	2.0696	2.0696		2.8911	2.8911
H5	2.4283	1.0769	2.3117	2.8911		3.2567
H6	2.4283	2.3117	1.0769	2.8911	3.2567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.027	N1	C2	H5	137.639
N1	C3	C2	65.027	N1	C3	H6	137.639
C2	N1	C3	49.946	C2	N1	H4	107.086
C2	C3	H6	156.280	C3	N1	H4	107.086
C3	C2	H5	156.280

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

using model chemistry: QCISD/6-311G*

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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