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	hartrees
Energy at 0K	-40.184945
Energy at 298.15K	-40.191218
HF Energy	-40.184945
Nuclear repulsion energy	67.715160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3609	39.28
2	A'	3513	3392	1.12
3	A'	3156	3048	24.94
4	A'	3065	2959	10.30
5	A'	1732	1672	262.08
6	A'	1484	1433	24.80
7	A'	1441	1391	67.86
8	A'	1379	1332	3.67
9	A'	1273	1230	88.14
10	A'	1105	1067	185.95
11	A'	1006	972	34.49
12	A'	862	832	0.41
13	A'	535	516	41.05
14	A'	407	393	1.58
15	A"	3131	3024	16.27
16	A"	1473	1423	9.90
17	A"	1063	1026	8.49
18	A"	830	802	24.43
19	A"	613	592	143.60
20	A"	516	498	24.90
21	A"	130	125	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.952	-1.058	0.000
N3	0.256	1.399	0.000
O4	-1.307	-0.282	0.000
H5	2.000	-0.723	0.000
H6	0.764	-1.682	0.890
H7	0.764	-1.682	-0.890
H8	1.270	1.549	0.000
H9	-1.842	0.538	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5264	1.2899	1.3719	2.1766	2.1629	2.1629	1.9012	1.8856
C2	1.5264		2.5544	2.3883	1.1008	1.1032	1.1032	2.6272	3.2177
N3	1.2899	2.5544		2.2954	2.7477	3.2475	3.2475	1.0259	2.2675
O4	1.3719	2.3883	2.2954		3.3365	2.6535	2.6535	3.1619	0.9793
H5	2.1766	1.1008	2.7477	3.3365		1.8002	1.8002	2.3870	4.0441
H6	2.1629	1.1032	3.2475	2.6535	1.8002		1.7809	3.3900	3.5373
H7	2.1629	1.1032	3.2475	2.6535	1.8002	1.7809		3.3900	3.5373
H8	1.9012	2.6272	1.0259	3.1619	2.3870	3.3900	3.3900		3.2727
H9	1.8856	3.2177	2.2675	0.9793	4.0441	3.5373	3.5373	3.2727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.849	C1	C2	H6	109.622
C1	C2	H7	109.622	C1	N3	H8	109.840
C1	O4	H9	105.415	C2	C1	N3	130.001
C2	C1	O4	110.868	N3	C1	O4	119.131
H5	C2	H6	109.527	H5	C2	H7	109.527
H6	C2	H7	107.632

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

using model chemistry: B3LYP/CEP-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	-0.322
2	C	-0.381
3	N	-0.092
4	O	-0.346
5	H	0.148
6	H	0.167
7	H	0.167
8	H	0.250
9	H	0.409

	x	y	z	Total
	1.261	-1.089	0.000	1.666
CHELPG
AIM
ESP

	x	y	z
x	5.190	0.157	0.000
y	0.157	5.913	0.000
z	0.000	0.000	3.223

<r²>	64.657
(<r²>)^1/2	8.041

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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