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	hartrees
Energy at 0K	-132.598518
Energy at 298.15K	-132.601003
HF Energy	-132.598518
Nuclear repulsion energy	59.332827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3358	9.24
2	A'	3099	3078	8.56
3	A'	2080	2065	330.65
4	A'	1380	1371	6.53
5	A'	1136	1128	16.13
6	A'	1000	993	199.11
7	A'	655	650	88.95
8	A'	470	467	18.90
9	A"	3183	3161	1.10
10	A"	956	950	0.03
11	A"	873	867	48.73
12	A"	405	402	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.238	-1.233	0.000
C2	0.000	0.060	0.000
N3	-0.359	1.235	0.000
H4	0.347	-1.773	0.938
H5	0.347	-1.773	-0.938
H6	0.390	1.937	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3140	2.5388	1.0881	1.0881	3.1732
C2	1.3140		1.2289	2.0877	2.0877	1.9174
N3	2.5388	1.2289		3.2288	3.2288	1.0267
H4	1.0881	2.0877	3.2288		1.8766	3.8267
H5	1.0881	2.0877	3.2288	1.8766		3.8267
H6	3.1732	1.9174	1.0267	3.8267	3.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.453	C2	C1	H4	120.416
C2	C1	H5	120.416	C2	N3	H6	116.150
H4	C1	H5	119.159

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/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	-0.402
2	C	0.123
3	N	-0.149
4	H	0.130
5	H	0.130
6	H	0.167

	x	y	z	Total
	1.388	-0.037	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	3.160	-0.747	0.000
y	-0.747	7.713	0.000
z	0.000	0.000	3.189

<r²>	44.249
(<r²>)^1/2	6.652

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)