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	hartrees
Energy at 0K	-132.278316
Energy at 298.15K	-132.281368
HF Energy	-131.836365
Nuclear repulsion energy	63.468824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3112	1.83
2	A'	3147	2997	18.92
3	A'	1738	1655	8.84
4	A'	1554	1480	0.03
5	A'	1343	1279	7.66
6	A'	1074	1023	0.43
7	A'	1030	980	50.46
8	A'	708	674	10.47
9	A"	3233	3079	25.42
10	A"	1139	1085	1.53
11	A"	1001	953	0.13
12	A"	781	744	15.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.172	0.000
C2	0.000	0.749	0.000
C3	0.657	-0.533	0.000
H4	0.042	1.833	0.000
H5	1.045	-0.963	0.923
H6	1.045	-0.963	-0.923

	N1	C2	C3	H4	H5	H6
N1		1.2660	1.5673	2.2028	2.2664	2.2664
C2	1.2660		1.4405	1.0851	2.2077	2.2077
C3	1.5673	1.4405		2.4447	1.0893	1.0893
H4	2.2028	1.0851	2.4447		3.1105	3.1105
H5	2.2664	2.2077	1.0893	3.1105		1.8451
H6	2.2664	2.2077	1.0893	3.1105	1.8451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.437	N1	C2	H4	138.944
N1	C3	C2	49.563	N1	C3	H5	115.935
N1	C3	H6	115.935	C2	N1	C3	60.000
C2	C3	N1	49.563	C2	C3	H5	120.916
C2	C3	H6	120.916	C3	C2	H4	150.619
H5	C3	H6	115.763

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

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