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	hartrees
Energy at 0K	-132.603545
Energy at 298.15K	-132.606025
HF Energy	-132.603545
Nuclear repulsion energy	59.326290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3389	11.45
2	A'	3104	3104	9.35
3	A'	2078	2078	347.14
4	A'	1382	1382	6.51
5	A'	1137	1137	15.92
6	A'	994	994	199.79
7	A'	657	657	90.74
8	A'	469	469	19.96
9	A"	3190	3190	1.53
10	A"	958	958	0.04
11	A"	870	870	50.33
12	A"	407	407	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.235	-1.234	0.000
C2	0.000	0.060	0.000
N3	-0.356	1.236	0.000
H4	0.343	-1.774	0.938
H5	0.343	-1.774	-0.938
H6	0.391	1.940	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3146	2.5391	1.0881	1.0881	3.1772
C2	1.3146		1.2286	2.0881	2.0881	1.9203
N3	2.5391	1.2286		3.2290	3.2290	1.0262
H4	1.0881	2.0881	3.2290		1.8769	3.8306
H5	1.0881	2.0881	3.2290	1.8769		3.8306
H6	3.1772	1.9203	1.0262	3.8306	3.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.487	C2	C1	H4	120.404
C2	C1	H5	120.404	C2	N3	H6	116.491
H4	C1	H5	119.183

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/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	-0.231
2	C	-0.006
3	N	-0.180
4	H	0.111
5	H	0.111
6	H	0.194

	x	y	z	Total
	1.395	-0.064	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	3.497	-0.756	0.000
y	-0.756	7.946	0.000
z	0.000	0.000	3.272

<r²>	44.350
(<r²>)^1/2	6.660

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)