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	hartrees
Energy at 0K	-132.774475
Energy at 298.15K	-132.777039
HF Energy	-132.774475
Nuclear repulsion energy	59.744575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3477	19.81
2	A'	3166	3166	8.79
3	A'	2119	2119	411.17
4	A'	1440	1440	4.90
5	A'	1167	1167	19.13
6	A'	1027	1027	214.65
7	A'	715	715	93.05
8	A'	486	486	21.43
9	A"	3252	3252	1.01
10	A"	1003	1003	0.14
11	A"	899	899	54.33
12	A"	424	424	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-1.245	0.000
C2	0.000	0.059	0.000
N3	-0.208	1.260	0.000
H4	0.141	-1.788	0.932
H5	0.141	-1.788	-0.932
H6	0.609	1.867	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3069	2.5229	1.0797	1.0797	3.1541
C2	1.3069		1.2191	2.0737	2.0737	1.9080
N3	2.5229	1.2191		3.2067	3.2067	1.0176
H4	1.0797	2.0737	3.2067		1.8633	3.8012
H5	1.0797	2.0737	3.2067	1.8633		3.8012
H6	3.1541	1.9080	1.0176	3.8012	3.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.305	C2	C1	H4	120.357
C2	C1	H5	120.357	C2	N3	H6	116.802
H4	C1	H5	119.279

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3LYPultrafine/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	-0.276
2	C	0.060
3	N	-0.202
4	H	0.118
5	H	0.118
6	H	0.182

	x	y	z	Total
	1.433	-0.274	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	3.311	-0.235	0.000
y	-0.235	7.880	0.000
z	0.000	0.000	3.194

<r²>	43.960
(<r²>)^1/2	6.630

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)