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	hartrees
Energy at 0K	-209.161748
Energy at 298.15K	-209.168011
HF Energy	-209.161748
Nuclear repulsion energy	119.757106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3510	29.03
2	A'	3506	3370	9.13
3	A'	3174	3051	19.37
4	A'	3062	2944	7.78
5	A'	1702	1636	199.30
6	A'	1507	1449	38.82
7	A'	1447	1391	53.40
8	A'	1399	1345	12.94
9	A'	1222	1175	103.99
10	A'	1066	1024	125.57
11	A'	1008	969	138.45
12	A'	858	824	1.22
13	A'	525	505	46.47
14	A'	412	396	3.46
15	A"	3148	3026	13.15
16	A"	1495	1437	16.15
17	A"	1090	1048	13.79
18	A"	847	814	44.43
19	A"	636	611	197.95
20	A"	519	499	23.92
21	A"	110	106	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	1.055	-0.951	0.000
N3	0.115	1.417	0.000
O4	-1.275	-0.420	0.000
H5	2.061	-0.522	0.000
H6	0.933	-1.588	0.884
H7	0.933	-1.588	-0.884
H8	1.081	1.763	0.000
H9	-1.941	0.305	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5110	1.2908	1.3894	2.1615	2.1466	2.1466	1.9574	1.9485
C2	1.5110		2.5472	2.3896	1.0938	1.0962	1.0962	2.7143	3.2480
N3	1.2908	2.5472		2.3041	2.7461	3.2371	3.2371	1.0256	2.3376
O4	1.3894	2.3896	2.3041		3.3375	2.6502	2.6502	3.2122	0.9841
H5	2.1615	1.0938	2.7461	3.3375		1.7857	1.7857	2.4860	4.0858
H6	2.1466	1.0962	3.2371	2.6502	1.7857		1.7678	3.4689	3.5532
H7	2.1466	1.0962	3.2371	2.6502	1.7857	1.7678		3.4689	3.5532
H8	1.9574	2.7143	1.0256	3.2122	2.4860	3.4689	3.4689		3.3550
H9	1.9485	3.2480	2.3376	0.9841	4.0858	3.5532	3.5532	3.3550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.148	C1	C2	H6	109.816
C1	C2	H7	109.816	C1	N3	H8	114.870
C1	O4	H9	109.164	C2	C1	N3	130.609
C2	C1	O4	110.880	N3	C1	O4	118.511
H5	C2	H6	109.254	H5	C2	H7	109.254
H6	C2	H7	107.474

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

using model chemistry: B3LYP/SDD

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	0.178
2	C	-0.665
3	N	-0.365
4	O	-0.453
5	H	0.205
6	H	0.239
7	H	0.239
8	H	0.238
9	H	0.383

	x	y	z	Total
	1.688	-0.721	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	5.051	0.262	0.000
y	0.262	5.851	0.000
z	0.000	0.000	2.961

<r²>	76.902
(<r²>)^1/2	8.769

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

using model chemistry: B3LYP/SDD

States and conformations

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