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	hartrees
Energy at 0K	-132.567509
Energy at 298.15K	-132.569974
HF Energy	-132.567509
Nuclear repulsion energy	58.919772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3355	10.20
2	A'	3107	3088	9.65
3	A'	2074	2061	357.00
4	A'	1368	1360	5.40
5	A'	1132	1126	18.75
6	A'	1003	997	179.44
7	A'	666	662	87.22
8	A'	451	449	18.47
9	A"	3202	3183	1.18
10	A"	945	940	0.31
11	A"	862	857	47.57
12	A"	398	395	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	-1.221	0.000
C2	0.000	0.061	0.000
N3	-0.451	1.215	0.000
H4	0.473	-1.755	0.945
H5	0.473	-1.755	-0.945
H6	0.254	1.968	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3237	2.5572	1.0955	1.0955	3.1899
C2	1.3237		1.2384	2.1017	2.1017	1.9230
N3	2.5572	1.2384		3.2507	3.2507	1.0315
H4	1.0955	2.1017	3.2507		1.8909	3.8472
H5	1.0955	2.1017	3.2507	1.8909		3.8472
H6	3.1899	1.9230	1.0315	3.8472	3.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.911	C2	C1	H4	120.336
C2	C1	H5	120.336	C2	N3	H6	115.521
H4	C1	H5	119.317

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.657
2	C	0.119
3	N	-0.159
4	H	-0.332
5	H	-0.332
6	H	0.047

	x	y	z	Total
	1.400	-0.064	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	4.304	-1.068	0.000
y	-1.068	8.282	0.000
z	0.000	0.000	3.799

<r²>	44.922
(<r²>)^1/2	6.702

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)