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	hartrees
Energy at 0K	-208.951599
Energy at 298.15K	-208.957961
HF Energy	-208.951599
Nuclear repulsion energy	121.841275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3557	45.52
2	A'	3557	3380	0.93
3	A'	3194	3035	10.54
4	A'	3089	2936	4.51
5	A'	1797	1707	233.85
6	A'	1513	1438	28.98
7	A'	1480	1407	75.50
8	A'	1410	1340	0.13
9	A'	1291	1227	102.93
10	A'	1132	1075	179.74
11	A'	1028	977	24.57
12	A'	895	851	2.14
13	A'	555	527	42.98
14	A'	425	404	1.93
15	A"	3164	3007	4.75
16	A"	1498	1423	9.15
17	A"	1083	1029	12.31
18	A"	856	814	22.33
19	A"	651	619	151.82
20	A"	528	501	17.10
21	A"	125	119	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.915	-1.057	0.000
N3	0.281	1.370	0.000
O4	-1.292	-0.253	0.000
H5	1.963	-0.750	0.000
H6	0.720	-1.676	0.882
H7	0.720	-1.676	-0.882
H8	1.288	1.515	0.000
H9	-1.806	0.573	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4995	1.2696	1.3485	2.1513	2.1363	2.1363	1.8900	1.8588
C2	1.4995		2.5079	2.3490	1.0917	1.0948	1.0948	2.5983	3.1712
N3	1.2696	2.5079		2.2602	2.7057	3.2012	3.2012	1.0175	2.2333
O4	1.3485	2.3490	2.2602		3.2927	2.6180	2.6180	3.1279	0.9724
H5	2.1513	1.0917	2.7057	3.2927		1.7826	1.7826	2.3629	3.9936
H6	2.1363	1.0948	3.2012	2.6180	1.7826		1.7631	3.3586	3.4952
H7	2.1363	1.0948	3.2012	2.6180	1.7826	1.7631		3.3586	3.4952
H8	1.8900	2.5983	1.0175	3.1279	2.3629	3.3586	3.3586		3.2336
H9	1.8588	3.1712	2.2333	0.9724	3.9936	3.4952	3.4952	3.2336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.272	C1	C2	H6	109.877
C1	C2	H7	109.877	C1	N3	H8	110.969
C1	O4	H9	105.275	C2	C1	N3	129.630
C2	C1	O4	111.024	N3	C1	O4	119.346
H5	C2	H6	109.232	H5	C2	H7	109.232
H6	C2	H7	107.260

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: PBE1PBE/6-31G*

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	0.477
2	C	-0.584
3	N	-0.647
4	O	-0.590
5	H	0.186
6	H	0.211
7	H	0.211
8	H	0.307
9	H	0.428

	x	y	z	Total
	1.085	-1.031	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	4.998	0.257	0.000
y	0.257	5.586	0.000
z	0.000	0.000	2.905

<r²>	74.387
(<r²>)^1/2	8.625

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)