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	hartrees
Energy at 0K	-132.679899
Energy at 298.15K	-132.682443
HF Energy	-132.679899
Nuclear repulsion energy	59.349674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3363	20.67
2	A'	3180	3067	10.15
3	A'	2131	2056	414.49
4	A'	1417	1367	4.37
5	A'	1166	1124	21.72
6	A'	1031	994	187.83
7	A'	711	686	89.51
8	A'	472	455	20.52
9	A"	3280	3164	1.08
10	A"	981	946	0.07
11	A"	890	858	51.19
12	A"	415	400	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.172	-1.244	0.000
C2	0.000	0.060	0.000
N3	-0.291	1.254	0.000
H4	0.252	-1.785	0.941
H5	0.252	-1.785	-0.941
H6	0.502	1.900	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3155	2.5402	1.0882	1.0882	3.1612
C2	1.3155		1.2284	2.0867	2.0867	1.9069
N3	2.5402	1.2284		3.2272	3.2272	1.0227
H4	1.0882	2.0867	3.2272		1.8811	3.8115
H5	1.0882	2.0867	3.2272	1.8811		3.8115
H6	3.1612	1.9069	1.0227	3.8115	3.8115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.800	C2	C1	H4	120.187
C2	C1	H5	120.187	C2	N3	H6	115.495
H4	C1	H5	119.616

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3PW91/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	0.627
2	C	0.026
3	N	-0.181
4	H	-0.271
5	H	-0.271
6	H	0.070

	x	y	z	Total
	1.440	-0.287	0.000	1.468
CHELPG
AIM
ESP

	x	y	z
x	3.938	-0.526	0.000
y	-0.526	8.142	0.000
z	0.000	0.000	3.669

<r²>	44.323
(<r²>)^1/2	6.658

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)