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	hartrees
Energy at 0K	-132.708156
Energy at 298.15K	-132.710707
HF Energy	-132.708156
Nuclear repulsion energy	59.749660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3369	20.69
2	A'	3176	3062	10.67
3	A'	2143	2067	418.48
4	A'	1433	1382	6.04
5	A'	1174	1132	17.76
6	A'	991	955	215.21
7	A'	718	693	109.16
8	A'	477	460	24.74
9	A"	3265	3148	1.82
10	A"	997	961	0.96
11	A"	900	868	62.91
12	A"	419	404	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	-1.242	0.000
C2	0.000	0.059	0.000
N3	-0.224	1.257	0.000
H4	0.162	-1.787	0.934
H5	0.162	-1.787	-0.934
H6	0.587	1.873	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3060	2.5216	1.0819	1.0819	3.1516
C2	1.3060		1.2188	2.0747	2.0747	1.9064
N3	2.5216	1.2188		3.2070	3.2070	1.0183
H4	1.0819	2.0747	3.2070		1.8670	3.8005
H5	1.0819	2.0747	3.2070	1.8670		3.8005
H6	3.1516	1.9064	1.0183	3.8005	3.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.217	C2	C1	H4	120.357
C2	C1	H5	120.357	C2	N3	H6	116.612
H4	C1	H5	119.280

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3PW91/TZVP

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	-0.483
2	C	0.192
3	N	-0.263
4	H	0.164
5	H	0.164
6	H	0.227

	x	y	z	Total
	1.586	-0.262	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	2.941	-0.350	0.000
y	-0.350	7.806	0.000
z	0.000	0.000	2.811

<r²>	43.843
(<r²>)^1/2	6.621

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)