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	hartrees
Energy at 0K	-132.615743
Energy at 298.15K	-132.618314
HF Energy	-132.615743
Nuclear repulsion energy	59.830324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3381	28.72
2	A'	3184	3062	12.02
3	A'	2143	2061	445.07
4	A'	1431	1377	5.04
5	A'	1175	1130	17.29
6	A'	1017	978	207.55
7	A'	711	684	90.13
8	A'	491	472	23.51
9	A"	3274	3149	1.93
10	A"	992	954	0.03
11	A"	896	862	52.20
12	A"	424	408	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.191	1.261	0.000
H4	0.118	-1.785	0.934
H5	0.118	-1.785	-0.934
H6	0.636	1.852	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3047	2.5188	1.0804	1.0804	3.1451
C2	1.3047		1.2172	2.0706	2.0706	1.9022
N3	2.5188	1.2172		3.2013	3.2013	1.0162
H4	1.0804	2.0706	3.2013		1.8674	3.7906
H5	1.0804	2.0706	3.2013	1.8674		3.7906
H6	3.1451	1.9022	1.0162	3.7906	3.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.376	C2	C1	H4	120.199
C2	C1	H5	120.199	C2	N3	H6	116.508
H4	C1	H5	119.595

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.792
2	C	0.419
3	N	-0.385
4	H	0.289
5	H	0.289
6	H	0.179

	x	y	z	Total
	1.405	-0.337	0.000	1.445
CHELPG
AIM
ESP

	x	y	z
x	3.896	-0.200	0.000
y	-0.200	8.062	0.000
z	0.000	0.000	3.707

<r²>	43.798
(<r²>)^1/2	6.618

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)