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	hartrees
Energy at 0K	-132.601112
Energy at 298.15K	-132.603597
HF Energy	-132.601112
Nuclear repulsion energy	59.329264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3362	13.24
2	A'	3100	3079	9.83
3	A'	2071	2057	371.70
4	A'	1379	1370	6.28
5	A'	1135	1128	15.24
6	A'	994	988	195.65
7	A'	657	653	87.12
8	A'	468	465	19.77
9	A"	3183	3163	1.54
10	A"	955	949	0.03
11	A"	869	863	47.94
12	A"	405	403	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.238	-1.233	0.000
C2	0.000	0.059	0.000
N3	-0.358	1.235	0.000
H4	0.347	-1.772	0.939
H5	0.347	-1.772	-0.939
H6	0.387	1.941	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3141	2.5389	1.0881	1.0881	3.1770
C2	1.3141		1.2289	2.0872	2.0872	1.9205
N3	2.5389	1.2289		3.2283	3.2283	1.0263
H4	1.0881	2.0872	3.2283		1.8776	3.8298
H5	1.0881	2.0872	3.2283	1.8776		3.8298
H6	3.1770	1.9205	1.0263	3.8298	3.8298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.476	C2	C1	H4	120.365
C2	C1	H5	120.365	C2	N3	H6	116.481
H4	C1	H5	119.258

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBE/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	-0.721
2	C	0.360
3	N	-0.342
4	H	0.270
5	H	0.270
6	H	0.162

	x	y	z	Total
	1.375	-0.120	0.000	1.380
CHELPG
AIM
ESP

	x	y	z
x	4.202	-0.750	0.000
y	-0.750	8.304	0.000
z	0.000	0.000	3.860

<r²>	44.433
(<r²>)^1/2	6.666

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)