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	hartrees
Energy at 0K	-132.601111
Energy at 298.15K	-132.603594
HF Energy	-132.601111
Nuclear repulsion energy	59.330775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3347	13.27
2	A'	3099	3064	9.85
3	A'	2071	2048	371.90
4	A'	1379	1364	6.29
5	A'	1136	1123	15.14
6	A'	993	982	196.21
7	A'	657	650	87.06
8	A'	467	462	19.84
9	A"	3182	3146	1.53
10	A"	955	944	0.03
11	A"	867	858	48.03
12	A"	405	401	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.245	-1.231	0.000
C2	0.000	0.060	0.000
N3	-0.366	1.233	0.000
H4	0.358	-1.770	0.939
H5	0.358	-1.770	-0.939
H6	0.374	1.944	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3140	2.5387	1.0881	1.0881	3.1778
C2	1.3140		1.2288	2.0875	2.0875	1.9210
N3	2.5387	1.2288		3.2285	3.2285	1.0262
H4	1.0881	2.0875	3.2285		1.8770	3.8311
H5	1.0881	2.0875	3.2285	1.8770		3.8311
H6	3.1778	1.9210	1.0262	3.8311	3.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.437	C2	C1	H4	120.396
C2	C1	H5	120.396	C2	N3	H6	116.545
H4	C1	H5	119.198

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/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	-0.720
2	C	0.359
3	N	-0.342
4	H	0.271
5	H	0.271
6	H	0.162

	x	y	z	Total
	1.374	-0.110	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	4.213	-0.775	0.000
y	-0.775	8.296	0.000
z	0.000	0.000	3.859

<r²>	44.433
(<r²>)^1/2	6.666

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)