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	hartrees
Energy at 0K	-209.217863
Energy at 298.15K	-209.224207
HF Energy	-209.217863
Nuclear repulsion energy	121.321768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3620	50.41
2	A'	3537	3410	5.33
3	A'	3153	3040	11.89
4	A'	3057	2947	6.93
5	A'	1740	1677	267.15
6	A'	1489	1435	23.68
7	A'	1438	1386	64.80
8	A'	1389	1339	8.42
9	A'	1255	1210	86.61
10	A'	1100	1061	176.59
11	A'	1018	981	49.90
12	A'	872	840	1.44
13	A'	550	530	41.87
14	A'	426	410	1.95
15	A"	3123	3011	5.57
16	A"	1479	1426	10.08
17	A"	1068	1030	5.75
18	A"	836	806	29.17
19	A"	627	604	139.84
20	A"	526	507	24.00
21	A"	130	126	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.935	-1.048	0.000
N3	0.265	1.377	0.000
O4	-1.297	-0.271	0.000
H5	1.977	-0.723	0.000
H6	0.751	-1.669	0.882
H7	0.751	-1.669	-0.882
H8	1.269	1.546	0.000
H9	-1.839	0.536	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5054	1.2736	1.3582	2.1539	2.1412	2.1412	1.9004	1.8832
C2	1.5054		2.5162	2.3637	1.0913	1.0946	1.0946	2.6154	3.1948
N3	1.2736	2.5162		2.2712	2.7095	3.2086	3.2086	1.0181	2.2667
O4	1.3582	2.3637	2.2712		3.3052	2.6317	2.6317	3.1446	0.9720
H5	2.1539	1.0913	2.7095	3.3052		1.7826	1.7826	2.3767	4.0186
H6	2.1412	1.0946	3.2086	2.6317	1.7826		1.7644	3.3741	3.5139
H7	2.1412	1.0946	3.2086	2.6317	1.7826	1.7644		3.3741	3.5139
H8	1.9004	2.6154	1.0181	3.1446	2.3767	3.3741	3.3741		3.2688
H9	1.8832	3.1948	2.2667	0.9720	4.0186	3.5139	3.5139	3.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.079	C1	C2	H6	109.868
C1	C2	H7	109.868	C1	N3	H8	111.557
C1	O4	H9	106.660	C2	C1	N3	129.570
C2	C1	O4	111.160	N3	C1	O4	119.269
H5	C2	H6	109.273	H5	C2	H7	109.273
H6	C2	H7	107.401

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

using model chemistry: B3LYP/6-31+G**

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	0.251
2	C	-0.424
3	N	-0.521
4	O	-0.427
5	H	0.149
6	H	0.181
7	H	0.181
8	H	0.250
9	H	0.360

	x	y	z	Total
	1.303	-1.154	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	5.712	0.207	0.000
y	0.207	6.682	0.000
z	0.000	0.000	4.008

<r²>	75.590
(<r²>)^1/2	8.694

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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