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	hartrees
Energy at 0K	-209.034699
Energy at 298.15K
HF Energy	-208.812613
Nuclear repulsion energy	121.174606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3611	54.70
2	A'	3535	3401	5.96
3	A'	3176	3057	10.53
4	A'	3070	2955	6.21
5	A'	1725	1660	227.59
6	A'	1473	1417	21.72
7	A'	1434	1380	63.33
8	A'	1378	1326	1.06
9	A'	1264	1217	82.59
10	A'	1110	1069	173.80
11	A'	1012	974	45.34
12	A'	875	842	1.07
13	A'	548	528	37.15
14	A'	423	407	2.14
15	A"	3145	3026	5.42
16	A"	1462	1407	8.08
17	A"	1060	1020	4.13
18	A"	844	813	27.31
19	A"	622	599	116.75
20	A"	530	510	17.43
21	A"	130	125	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.949	-1.035	0.000
N3	0.247	1.384	0.000
O4	-1.296	-0.290	0.000
H5	1.988	-0.691	0.000
H6	0.770	-1.659	0.885
H7	0.770	-1.659	-0.885
H8	1.252	1.555	0.000
H9	-1.840	0.514	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5028	1.2782	1.3619	2.1505	2.1394	2.1394	1.8974	1.8796
C2	1.5028		2.5190	2.3654	1.0943	1.0979	1.0979	2.6084	3.1903
N3	1.2782	2.5190		2.2763	2.7081	3.2121	3.2121	1.0194	2.2614
O4	1.3619	2.3654	2.2763		3.3078	2.6317	2.6317	3.1458	0.9704
H5	2.1505	1.0943	2.7081	3.3078		1.7902	1.7902	2.3636	4.0127
H6	2.1394	1.0979	3.2121	2.6317	1.7902		1.7710	3.3689	3.5095
H7	2.1394	1.0979	3.2121	2.6317	1.7902	1.7710		3.3689	3.5095
H8	1.8974	2.6084	1.0194	3.1458	2.3636	3.3689	3.3689		3.2629
H9	1.8796	3.1903	2.2614	0.9704	4.0127	3.5095	3.5095	3.2629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.813	C1	C2	H6	109.720
C1	C2	H7	109.720	C1	N3	H8	110.835
C1	O4	H9	106.174	C2	C1	N3	129.681
C2	C1	O4	111.222	N3	C1	O4	119.097
H5	C2	H6	109.501	H5	C2	H7	109.501
H6	C2	H7	107.522

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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