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	hartrees
Energy at 0K	-132.728870
Energy at 298.15K	-132.731445
HF Energy	-132.728870
Nuclear repulsion energy	59.861699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3376	28.35
2	A'	3189	3055	11.56
3	A'	2144	2054	446.52
4	A'	1437	1377	4.91
5	A'	1176	1127	17.40
6	A'	1021	979	207.04
7	A'	714	684	89.91
8	A'	491	471	23.28
9	A"	3279	3142	1.77
10	A"	996	954	0.01
11	A"	899	861	52.12
12	A"	425	407	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.072	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.186	1.261	0.000
H4	0.111	-1.785	0.933
H5	0.111	-1.785	-0.933
H6	0.644	1.847	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3041	2.5179	1.0793	1.0793	3.1425
C2	1.3041		1.2168	2.0691	2.0691	1.9004
N3	2.5179	1.2168		3.1994	3.1994	1.0154
H4	1.0793	2.0691	3.1994		1.8657	3.7871
H5	1.0793	2.0691	3.1994	1.8657		3.7871
H6	3.1425	1.9004	1.0154	3.7871	3.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.403	C2	C1	H4	120.189
C2	C1	H5	120.189	C2	N3	H6	116.435
H4	C1	H5	119.615

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: mPW1PW91/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	-0.777
2	C	0.510
3	N	-0.417
4	H	0.259
5	H	0.259
6	H	0.165

	x	y	z	Total
	1.406	-0.352	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	3.876	-0.185	0.000
y	-0.185	8.033	0.000
z	0.000	0.000	3.688

<r²>	43.732
(<r²>)^1/2	6.613

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)