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	hartrees
Energy at 0K	-132.433565
Energy at 298.15K	-132.436630
HF Energy	-131.887004
Nuclear repulsion energy	63.776537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3125	0.35
2	A'	3136	3018	19.10
3	A'	1722	1657	10.16
4	A'	1530	1473	0.29
5	A'	1326	1276	8.16
6	A'	1069	1029	0.13
7	A'	1017	978	49.68
8	A'	698	672	12.39
9	A"	3226	3104	14.76
10	A"	1120	1078	1.90
11	A"	998	960	0.40
12	A"	801	771	17.15

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.168	0.000
C2	0.000	0.744	0.000
C3	0.657	-0.533	0.000
H4	0.041	1.822	0.000
H5	1.037	-0.956	0.920
H6	1.037	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2566	1.5649	2.1861	2.2554	2.2554
C2	1.2566		1.4358	1.0789	2.1937	2.1937
C3	1.5649	1.4358		2.4343	1.0821	1.0821
H4	2.1861	1.0789	2.4343		3.0916	3.0916
H5	2.2554	2.1937	1.0821	3.0916		1.8407
H6	2.2554	2.1937	1.0821	3.0916	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.716	N1	C2	H4	138.652
N1	C3	C2	49.284	N1	C3	H5	115.673
N1	C3	H6	115.673	C2	N1	C3	60.000
C2	C3	N1	49.284	C2	C3	H5	120.564
C2	C3	H6	120.564	C3	C2	H4	150.632
H5	C3	H6	116.549

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: QCISD/aug-cc-pVTZ

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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)