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	hartrees
Energy at 0K	-208.996806
Energy at 298.15K
HF Energy	-208.785309
Nuclear repulsion energy	121.547245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3786	44.42
2	A'	3563	3563	1.04
3	A'	3202	3202	12.37
4	A'	3100	3100	5.59
5	A'	1763	1763	202.47
6	A'	1523	1523	22.63
7	A'	1474	1474	65.66
8	A'	1417	1417	4.08
9	A'	1279	1279	92.91
10	A'	1127	1127	176.13
11	A'	1033	1033	39.39
12	A'	884	884	1.14
13	A'	553	553	40.73
14	A'	427	427	1.95
15	A"	3176	3176	6.96
16	A"	1511	1511	6.91
17	A"	1088	1088	8.30
18	A"	858	858	22.96
19	A"	640	640	147.23
20	A"	522	522	15.49
21	A"	127	127	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.937	-1.042	0.000
N3	0.257	1.380	0.000
O4	-1.292	-0.280	0.000
H5	1.974	-0.715	0.000
H6	0.753	-1.661	0.879
H7	0.753	-1.661	-0.879
H8	1.261	1.541	0.000
H9	-1.822	0.533	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5025	1.2739	1.3565	2.1487	2.1343	2.1343	1.8903	1.8653
C2	1.5025		2.5160	2.3560	1.0880	1.0907	1.0907	2.6033	3.1767
N3	1.2739	2.5160		2.2707	2.7092	3.2040	3.2040	1.0167	2.2448
O4	1.3565	2.3560	2.2707		3.2957	2.6198	2.6198	3.1359	0.9700
H5	2.1487	1.0880	2.7092	3.2957		1.7775	1.7775	2.3660	3.9961
H6	2.1343	1.0907	3.2040	2.6198	1.7775		1.7590	3.3585	3.4949
H7	2.1343	1.0907	3.2040	2.6198	1.7775	1.7590		3.3585	3.4949
H8	1.8903	2.6033	1.0167	3.1359	2.3660	3.3585	3.3585		3.2432
H9	1.8653	3.1767	2.2448	0.9700	3.9961	3.4949	3.4949	3.2432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.069	C1	C2	H6	109.761
C1	C2	H7	109.761	C1	N3	H8	110.725
C1	O4	H9	105.384	C2	C1	N3	129.792
C2	C1	O4	110.877	N3	C1	O4	119.331
H5	C2	H6	109.343	H5	C2	H7	109.343
H6	C2	H7	107.489

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

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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