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	hartrees
Energy at 0K	-132.716541
Energy at 298.15K	-132.719099
HF Energy	-132.716541
Nuclear repulsion energy	59.771605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	23.06
2	A'	3175	3175	10.40
3	A'	2135	2135	414.21
4	A'	1430	1430	5.24
5	A'	1170	1170	18.13
6	A'	1019	1019	210.51
7	A'	706	706	94.08
8	A'	489	489	22.67
9	A"	3265	3265	1.68
10	A"	992	992	0.20
11	A"	897	897	54.02
12	A"	422	422	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-1.244	0.000
C2	0.000	0.059	0.000
N3	-0.203	1.261	0.000
H4	0.134	-1.787	0.934
H5	0.134	-1.787	-0.934
H6	0.619	1.859	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3062	2.5215	1.0808	1.0808	3.1483
C2	1.3062		1.2184	2.0728	2.0728	1.9037
N3	2.5215	1.2184		3.2048	3.2048	1.0172
H4	1.0808	2.0728	3.2048		1.8670	3.7948
H5	1.0808	2.0728	3.2048	1.8670		3.7948
H6	3.1483	1.9037	1.0172	3.7948	3.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.313	C2	C1	H4	120.256
C2	C1	H5	120.256	C2	N3	H6	116.468
H4	C1	H5	119.481

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3PW91/Def2TZVPP

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	-0.281
2	C	0.061
3	N	-0.214
4	H	0.122
5	H	0.122
6	H	0.190

	x	y	z	Total
	1.432	-0.282	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	3.295	-0.227	0.000
y	-0.227	7.816	0.000
z	0.000	0.000	3.178

<r²>	43.773
(<r²>)^1/2	6.616

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)