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	hartrees
Energy at 0K	-209.214659
Energy at 298.15K
HF Energy	-209.214659
Nuclear repulsion energy	122.186790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3658	55.67
2	A'	3571	3416	7.78
3	A'	3167	3030	10.17
4	A'	3070	2937	5.17
5	A'	1762	1685	271.75
6	A'	1483	1419	24.41
7	A'	1454	1391	75.75
8	A'	1392	1332	1.67
9	A'	1267	1212	89.01
10	A'	1116	1068	182.26
11	A'	1023	978	35.84
12	A'	883	845	1.51
13	A'	559	535	39.06
14	A'	432	413	2.19
15	A"	3141	3005	4.69
16	A"	1475	1411	9.15
17	A"	1073	1027	6.75
18	A"	846	809	25.93
19	A"	634	606	110.94
20	A"	531	508	26.82
21	A"	54i	52i	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.908	-1.059	0.000
N3	0.294	1.359	0.000
O4	-1.295	-0.240	0.000
H5	1.951	-0.756	0.000
H6	0.709	-1.672	0.879
H7	0.709	-1.672	-0.879
H8	1.296	1.502	0.000
H9	-1.813	0.573	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4971	1.2633	1.3469	2.1432	2.1274	2.1274	1.8867	1.8657
C2	1.4971		2.4956	2.3507	1.0864	1.0896	1.0896	2.5904	3.1729
N3	1.2633	2.4956		2.2542	2.6870	3.1836	3.1836	1.0123	2.2484
O4	1.3469	2.3507	2.2542		3.2870	2.6156	2.6156	3.1219	0.9635
H5	2.1432	1.0864	2.6870	3.2870		1.7762	1.7762	2.3506	3.9914
H6	2.1274	1.0896	3.1836	2.6156	1.7762		1.7573	3.3453	3.4889
H7	2.1274	1.0896	3.1836	2.6156	1.7762	1.7573		3.3453	3.4889
H8	1.8867	2.5904	1.0123	3.1219	2.3506	3.3453	3.3453		3.2444
H9	1.8657	3.1729	2.2484	0.9635	3.9914	3.4889	3.4889	3.2444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.111	C1	C2	H6	109.655
C1	C2	H7	109.655	C1	N3	H8	111.541
C1	O4	H9	106.529	C2	C1	N3	129.201
C2	C1	O4	111.384	N3	C1	O4	119.415
H5	C2	H6	109.425	H5	C2	H7	109.425
H6	C2	H7	107.496

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

using model chemistry: wB97X-D/aug-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	0.457
2	C	-0.603
3	N	-0.578
4	O	-0.362
5	H	0.276
6	H	0.262
7	H	0.262
8	H	0.096
9	H	0.190

	x	y	z	Total
	1.094	-1.225	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	6.161	0.115	0.000
y	0.115	6.887	0.000
z	0.000	0.000	4.494

<r²>	74.457
(<r²>)^1/2	8.629

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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