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	hartrees
Energy at 0K	-208.001361
Energy at 298.15K	-208.007948
HF Energy	-208.001361
Nuclear repulsion energy	122.985125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4130	3735	71.55
2	A'	3800	3436	2.89
3	A'	3289	2975	27.38
4	A'	3205	2899	10.87
5	A'	1918	1735	341.88
6	A'	1619	1464	26.17
7	A'	1583	1431	76.56
8	A'	1516	1371	8.51
9	A'	1407	1272	118.07
10	A'	1214	1098	208.83
11	A'	1117	1010	45.85
12	A'	933	844	0.63
13	A'	597	540	47.81
14	A'	456	412	1.95
15	A"	3267	2955	17.84
16	A"	1607	1453	7.64
17	A"	1180	1067	12.02
18	A"	939	850	35.55
19	A"	685	619	169.22
20	A"	565	511	40.08
21	A"	142	128	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	0.884	-1.075	0.000
N3	0.320	1.344	0.000
O4	-1.290	-0.208	0.000
H5	1.930	-0.802	0.000
H6	0.671	-1.679	0.874
H7	0.671	-1.679	-0.874
H8	1.310	1.472	0.000
H9	-1.808	0.581	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5004	1.2486	1.3355	2.1462	2.1245	2.1245	1.8709	1.8614
C2	1.5004		2.4840	2.3408	1.0811	1.0834	1.0834	2.5831	3.1605
N3	1.2486	2.4840		2.2363	2.6824	3.1664	3.1664	0.9984	2.2606
O4	1.3355	2.3408	2.2363		3.2745	2.6031	2.6031	3.0961	0.9434
H5	2.1462	1.0811	2.6824	3.2745		1.7658	1.7658	2.3572	3.9853
H6	2.1245	1.0834	3.1664	2.6031	1.7658		1.7479	3.3325	3.4667
H7	2.1245	1.0834	3.1664	2.6031	1.7658	1.7479		3.3325	3.4667
H8	1.8709	2.5831	0.9984	3.0961	2.3572	3.3325	3.3325		3.2430
H9	1.8614	3.1605	2.2606	0.9434	3.9853	3.4667	3.4667	3.2430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.447	C1	C2	H6	109.558
C1	C2	H7	109.558	C1	N3	H8	112.261
C1	O4	H9	108.303	C2	C1	N3	129.040
C2	C1	O4	111.130	N3	C1	O4	119.830
H5	C2	H6	109.326	H5	C2	H7	109.326
H6	C2	H7	107.541

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

using model chemistry: HF/6-311G*

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	0.494
2	C	-0.657
3	N	-0.667
4	O	-0.617
5	H	0.222
6	H	0.243
7	H	0.243
8	H	0.299
9	H	0.440

	x	y	z	Total
	1.205	-1.136	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	4.663	0.283	0.000
y	0.283	5.436	0.000
z	0.000	0.000	3.072

<r²>	73.856
(<r²>)^1/2	8.594

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

using model chemistry: HF/6-311G*

States and conformations

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