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	hartrees
Energy at 0K	-132.598520
Energy at 298.15K	-132.601007
HF Energy	-132.598520
Nuclear repulsion energy	59.333027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3357	9.23
2	A'	3100	3079	8.56
3	A'	2080	2066	330.73
4	A'	1380	1371	6.53
5	A'	1136	1128	16.21
6	A'	1001	994	199.21
7	A'	655	651	88.98
8	A'	470	467	18.76
9	A"	3184	3162	1.09
10	A"	956	950	0.02
11	A"	874	868	48.73
12	A"	405	402	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.241	-1.232	0.000
C2	0.000	0.060	0.000
N3	-0.362	1.234	0.000
H4	0.351	-1.772	0.938
H5	0.351	-1.772	-0.938
H6	0.386	1.938	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3140	2.5387	1.0881	1.0881	3.1734
C2	1.3140		1.2289	2.0877	2.0877	1.9175
N3	2.5387	1.2289		3.2288	3.2288	1.0267
H4	1.0881	2.0877	3.2288		1.8765	3.8270
H5	1.0881	2.0877	3.2288	1.8765		3.8270
H6	3.1734	1.9175	1.0267	3.8270	3.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.436	C2	C1	H4	120.422
C2	C1	H5	120.422	C2	N3	H6	116.161
H4	C1	H5	119.146

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBE/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	-0.033	0.000	1.388
CHELPG
AIM
ESP

	x	y	z
x	3.163	-0.758	0.000
y	-0.758	7.710	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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)