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	hartrees
Energy at 0K	-209.044423
Energy at 298.15K
HF Energy	-208.796696
Nuclear repulsion energy	121.844752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3779	49.10
2	A'	3558	3558	2.58
3	A'	3189	3189	10.19
4	A'	3087	3087	4.86
5	A'	1753	1753	197.95
6	A'	1505	1505	24.23
7	A'	1462	1462	62.47
8	A'	1405	1405	1.38
9	A'	1274	1274	92.61
10	A'	1119	1119	170.73
11	A'	1027	1027	35.09
12	A'	881	881	1.29
13	A'	552	552	38.96
14	A'	423	423	1.43
15	A"	3159	3159	5.20
16	A"	1494	1494	6.56
17	A"	1081	1081	8.02
18	A"	859	859	21.81
19	A"	642	642	120.01
20	A"	528	528	17.80
21	A"	127	127	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.913	-1.058	0.000
N3	0.287	1.370	0.000
O4	-1.295	-0.252	0.000
H5	1.957	-0.752	0.000
H6	0.717	-1.674	0.879
H7	0.717	-1.674	-0.879
H8	1.292	1.509	0.000
H9	-1.808	0.568	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5006	1.2696	1.3509	2.1477	2.1338	2.1338	1.8878	1.8594
C2	1.5006		2.5072	2.3502	1.0880	1.0912	1.0912	2.5951	3.1693
N3	1.2696	2.5072		2.2653	2.7002	3.1976	3.1976	1.0150	2.2431
O4	1.3509	2.3502	2.2653		3.2900	2.6160	2.6160	3.1297	0.9669
H5	2.1477	1.0880	2.7002	3.2900		1.7778	1.7778	2.3569	3.9894
H6	2.1338	1.0912	3.1976	2.6160	1.7778		1.7578	3.3524	3.4891
H7	2.1338	1.0912	3.1976	2.6160	1.7778	1.7578		3.3524	3.4891
H8	1.8878	2.5951	1.0150	3.1297	2.3569	3.3524	3.3524		3.2400
H9	1.8594	3.1693	2.2431	0.9669	3.9894	3.4891	3.4891	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.132	C1	C2	H6	109.830
C1	C2	H7	109.830	C1	N3	H8	110.949
C1	O4	H9	105.491	C2	C1	N3	129.479
C2	C1	O4	110.909	N3	C1	O4	119.613
H5	C2	H6	109.332	H5	C2	H7	109.332
H6	C2	H7	107.303

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

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