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	hartrees
Energy at 0K	-209.232834
Energy at 298.15K	-209.239194
HF Energy	-209.232834
Nuclear repulsion energy	121.252833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3630	50.62
2	A'	3518	3414	5.98
3	A'	3148	3055	11.24
4	A'	3047	2957	6.32
5	A'	1730	1679	248.67
6	A'	1459	1416	23.83
7	A'	1424	1382	62.49
8	A'	1371	1330	0.60
9	A'	1261	1224	84.82
10	A'	1106	1073	173.96
11	A'	1006	976	44.94
12	A'	870	844	1.10
13	A'	550	533	36.22
14	A'	424	412	2.27
15	A"	3112	3020	5.89
16	A"	1447	1404	8.13
17	A"	1054	1023	5.11
18	A"	843	818	27.72
19	A"	625	606	114.87
20	A"	530	515	19.11
21	A"	130	126	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.939	-1.044	0.000
N3	0.262	1.378	0.000
O4	-1.298	-0.274	0.000
H5	1.981	-0.710	0.000
H6	0.755	-1.669	0.885
H7	0.755	-1.669	-0.885
H8	1.268	1.546	0.000
H9	-1.839	0.532	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5040	1.2742	1.3601	2.1522	2.1429	2.1429	1.8998	1.8819
C2	1.5040		2.5148	2.3657	1.0949	1.0988	1.0988	2.6110	3.1934
N3	1.2742	2.5148		2.2726	2.7043	3.2106	3.2106	1.0194	2.2646
O4	1.3601	2.3657	2.2726		3.3083	2.6352	2.6352	3.1460	0.9707
H5	2.1522	1.0949	2.7043	3.3083		1.7907	1.7907	2.3659	4.0166
H6	2.1429	1.0988	3.2106	2.6352	1.7907		1.7707	3.3734	3.5148
H7	2.1429	1.0988	3.2106	2.6352	1.7907	1.7707		3.3734	3.5148
H8	1.8998	2.6110	1.0194	3.1460	2.3659	3.3734	3.3734		3.2675
H9	1.8819	3.1934	2.2646	0.9707	4.0166	3.5148	3.5148	3.2675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.830	C1	C2	H6	109.858
C1	C2	H7	109.858	C1	N3	H8	111.361
C1	O4	H9	106.484	C2	C1	N3	129.514
C2	C1	O4	111.281	N3	C1	O4	119.206
H5	C2	H6	109.431	H5	C2	H7	109.431
H6	C2	H7	107.362

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	0.333
2	C	0.923
3	N	-0.246
4	O	-0.455
5	H	-0.296
6	H	-0.156
7	H	-0.156
8	H	-0.060
9	H	0.114

	x	y	z	Total
	1.151	-1.171	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	6.349	0.083	0.000
y	0.083	7.095	0.000
z	0.000	0.000	4.538

<r²>	75.620
(<r²>)^1/2	8.696

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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