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	hartrees
Energy at 0K	-132.772356
Energy at 298.15K	-132.774907
HF Energy	-132.772356
Nuclear repulsion energy	59.618580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3332	16.01
2	A'	3161	3051	7.50
3	A'	2104	2031	393.29
4	A'	1438	1388	4.83
5	A'	1160	1119	16.90
6	A'	1030	994	202.28
7	A'	701	677	88.42
8	A'	479	462	20.37
9	A"	3247	3134	0.59
10	A"	997	963	0.18
11	A"	899	868	49.61
12	A"	416	402	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.193	-1.235	0.000
C2	0.000	0.059	0.000
N3	-0.312	1.242	0.000
H4	0.283	-1.774	0.933
H5	0.283	-1.774	-0.933
H6	0.457	1.912	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3089	2.5282	1.0810	1.0810	3.1581
C2	1.3089		1.2232	2.0760	2.0760	1.9081
N3	2.5282	1.2232		3.2122	3.2122	1.0199
H4	1.0810	2.0760	3.2122		1.8664	3.8054
H5	1.0810	2.0760	3.2122	1.8664		3.8054
H6	3.1581	1.9081	1.0199	3.8054	3.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.715	C2	C1	H4	120.310
C2	C1	H5	120.310	C2	N3	H6	116.275
H4	C1	H5	119.370

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: TPSSh/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	-0.592
2	C	0.523
3	N	-0.430
4	H	0.171
5	H	0.171
6	H	0.156

	x	y	z	Total
	1.407	-0.209	0.000	1.422
CHELPG
AIM
ESP

	x	y	z
x	4.004	-0.579	0.000
y	-0.579	8.099	0.000
z	0.000	0.000	3.734

<r²>	44.025
(<r²>)^1/2	6.635

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)