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	hartrees
Energy at 0K	-132.726690
Energy at 298.15K	-132.729268
HF Energy	-132.726690
Nuclear repulsion energy	59.856871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3375	22.54
2	A'	3189	3059	10.37
3	A'	2151	2063	409.17
4	A'	1437	1378	5.00
5	A'	1176	1128	18.63
6	A'	1028	986	210.80
7	A'	713	684	93.65
8	A'	494	474	22.48
9	A"	3280	3146	1.48
10	A"	997	956	0.20
11	A"	904	867	53.17
12	A"	424	407	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.066	-1.244	0.000
C2	0.000	0.059	0.000
N3	-0.180	1.263	0.000
H4	0.102	-1.785	0.933
H5	0.102	-1.785	-0.933
H6	0.656	1.840	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3041	2.5182	1.0793	1.0793	3.1392
C2	1.3041		1.2171	2.0690	2.0690	1.8979
N3	2.5182	1.2171		3.1997	3.1997	1.0160
H4	1.0793	2.0690	3.1997		1.8658	3.7836
H5	1.0793	2.0690	3.1997	1.8658		3.7836
H6	3.1392	1.8979	1.0160	3.7836	3.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.418	C2	C1	H4	120.182
C2	C1	H5	120.182	C2	N3	H6	116.113
H4	C1	H5	119.629

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: mPW1PW91/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	-0.421
2	C	0.163
3	N	-0.168
4	H	0.130
5	H	0.130
6	H	0.166

	x	y	z	Total
	1.431	-0.294	0.000	1.461
CHELPG
AIM
ESP

	x	y	z
x	2.966	-0.115	0.000
y	-0.115	7.563	0.000
z	0.000	0.000	3.090

<r²>	43.597
(<r²>)^1/2	6.603

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)