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	hartrees
Energy at 0K	-208.984010
Energy at 298.15K	-208.990256
HF Energy	-208.984010
Nuclear repulsion energy	120.644077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3588	34.18
2	A'	3427	3406	4.24
3	A'	3096	3077	9.15
4	A'	2985	2967	6.26
5	A'	1680	1669	222.28
6	A'	1409	1400	24.95
7	A'	1379	1370	56.79
8	A'	1315	1307	0.33
9	A'	1220	1212	83.71
10	A'	1068	1062	162.68
11	A'	966	961	36.02
12	A'	854	849	1.47
13	A'	530	527	36.48
14	A'	408	406	2.06
15	A"	3057	3039	4.38
16	A"	1395	1387	8.82
17	A"	1010	1004	4.24
18	A"	811	806	22.45
19	A"	620	617	114.58
20	A"	515	512	10.33
21	A"	115	114	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	0.963	-1.028	0.000
N3	0.230	1.393	0.000
O4	-1.297	-0.305	0.000
H5	2.005	-0.671	0.000
H6	0.792	-1.662	0.890
H7	0.792	-1.662	-0.890
H8	1.241	1.579	0.000
H9	-1.842	0.510	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5051	1.2849	1.3676	2.1588	2.1511	2.1511	1.9087	1.8807
C2	1.5051		2.5295	2.3727	1.1018	1.1061	1.1061	2.6218	3.1989
N3	1.2849	2.5295		2.2834	2.7223	3.2314	3.2314	1.0280	2.2514
O4	1.3676	2.3727	2.2834		3.3224	2.6457	2.6457	3.1608	0.9808
H5	2.1588	1.1018	2.7223	3.3224		1.8016	1.8016	2.3761	4.0241
H6	2.1511	1.1061	3.2314	2.6457	1.8016		1.7801	3.3909	3.5286
H7	2.1511	1.1061	3.2314	2.6457	1.8016	1.7801		3.3909	3.5286
H8	1.9087	2.6218	1.0280	3.1608	2.3761	3.3909	3.3909		3.2623
H9	1.8807	3.1989	2.2514	0.9808	4.0241	3.5286	3.5286	3.2623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.859	C1	C2	H6	109.998
C1	C2	H7	109.998	C1	N3	H8	110.737
C1	O4	H9	105.233	C2	C1	N3	129.920
C2	C1	O4	111.283	N3	C1	O4	118.797
H5	C2	H6	109.373	H5	C2	H7	109.373
H6	C2	H7	107.162

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

using model chemistry: PBEPBE/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	0.441
2	C	0.670
3	N	-0.346
4	O	-0.468
5	H	-0.224
6	H	-0.090
7	H	-0.090
8	H	-0.029
9	H	0.138

	x	y	z	Total
	1.139	-1.144	0.000	1.615
CHELPG
AIM
ESP

	x	y	z
x	6.716	0.025	0.000
y	0.025	7.432	0.000
z	0.000	0.000	4.705

<r²>	76.165
(<r²>)^1/2	8.727

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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