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	hartrees
Energy at 0K	-132.325448
Energy at 298.15K	-132.328476
HF Energy	-131.853808
Nuclear repulsion energy	63.026655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3145	0.81
2	A'	3128	3030	20.65
3	A'	1696	1643	9.31
4	A'	1509	1461	0.15
5	A'	1313	1272	7.47
6	A'	1049	1016	0.12
7	A'	1001	970	48.02
8	A'	671	650	11.44
9	A"	3223	3122	18.05
10	A"	1100	1066	1.94
11	A"	974	944	0.53
12	A"	771	747	17.46

Atom	x (Å)	y (Å)	z (Å)
N1	-0.875	-0.171	0.000
C2	0.000	0.753	0.000
C3	0.664	-0.539	0.000
H4	0.041	1.844	0.000
H5	1.049	-0.967	0.931
H6	1.049	-0.967	-0.931

	N1	C2	C3	H4	H5	H6
N1		1.2726	1.5824	2.2133	2.2812	2.2812
C2	1.2726		1.4525	1.0915	2.2199	2.2199
C3	1.5824	1.4525		2.4626	1.0950	1.0950
H4	2.2133	1.0915	2.4626		3.1283	3.1283
H5	2.2812	2.2199	1.0950	3.1283		1.8622
H6	2.2812	2.2199	1.0950	3.1283	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.645	N1	C2	H4	138.720
N1	C3	C2	49.355	N1	C3	H5	115.658
N1	C3	H6	115.658	C2	N1	C3	60.000
C2	C3	N1	49.355	C2	C3	H5	120.597
C2	C3	H6	120.597	C3	C2	H4	150.635
H5	C3	H6	116.493

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

using model chemistry: QCISD/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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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