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	hartrees
Energy at 0K	-132.695588
Energy at 298.15K	-132.698147
HF Energy	-132.695588
Nuclear repulsion energy	59.445266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3368	23.93
2	A'	3199	3066	10.80
3	A'	2146	2057	429.97
4	A'	1426	1367	4.12
5	A'	1174	1125	21.87
6	A'	1035	991	188.94
7	A'	720	690	90.23
8	A'	476	457	21.24
9	A"	3301	3163	1.22
10	A"	986	945	0.05
11	A"	895	857	52.02
12	A"	418	400	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.139	-1.246	0.000
C2	0.000	0.060	0.000
N3	-0.257	1.259	0.000
H4	0.206	-1.788	0.939
H5	0.206	-1.788	-0.939
H6	0.552	1.881	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3136	2.5364	1.0865	1.0865	3.1548
C2	1.3136		1.2263	2.0834	2.0834	1.9032
N3	2.5364	1.2263		3.2222	3.2222	1.0207
H4	1.0865	2.0834	3.2222		1.8785	3.8038
H5	1.0865	2.0834	3.2222	1.8785		3.8038
H6	3.1548	1.9032	1.0207	3.8038	3.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.987	C2	C1	H4	120.172
C2	C1	H5	120.172	C2	N3	H6	115.477
H4	C1	H5	119.647

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.590
2	C	0.049
3	N	-0.225
4	H	-0.247
5	H	-0.247
6	H	0.081

	x	y	z	Total
	1.442	-0.336	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	3.904	-0.415	0.000
y	-0.415	8.115	0.000
z	0.000	0.000	3.648

<r²>	44.226
(<r²>)^1/2	6.650

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)