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	hartrees
Energy at 0K	-207.955773
Energy at 298.15K	-207.961908
HF Energy	-207.955773
Nuclear repulsion energy	119.206909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3258	0.52
2	A'	3234	3217	6.41
3	A'	3076	3059	13.51
4	A'	2991	2975	6.30
5	A'	1654	1645	109.76
6	A'	1506	1497	35.76
7	A'	1410	1402	26.29
8	A'	1381	1374	24.93
9	A'	1200	1193	87.92
10	A'	1054	1048	103.98
11	A'	960	954	119.19
12	A'	803	799	1.50
13	A'	515	512	35.34
14	A'	386	384	2.87
15	A"	3042	3025	9.15
16	A"	1504	1496	8.04
17	A"	1074	1068	9.46
18	A"	812	808	23.78
19	A"	642	639	148.18
20	A"	500	497	14.50
21	A"	79	79	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.141	0.000
C2	1.074	-0.939	0.000
N3	0.083	1.424	0.000
O4	-1.269	-0.454	0.000
H5	2.078	-0.493	0.000
H6	0.954	-1.579	0.889
H7	0.954	-1.579	-0.889
H8	1.062	1.779	0.000
H9	-1.921	0.322	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5237	1.2856	1.4018	2.1731	2.1590	2.1590	1.9518	1.9296
C2	1.5237		2.5631	2.3931	1.0987	1.1022	1.1022	2.7180	3.2501
N3	1.2856	2.5631		2.3142	2.7675	3.2513	3.2513	1.0417	2.2872
O4	1.4018	2.3931	2.3142		3.3477	2.6457	2.6457	3.2281	1.0135
H5	2.1731	1.0987	2.7675	3.3477		1.7984	1.7984	2.4888	4.0818
H6	2.1590	1.1022	3.2513	2.6457	1.7984		1.7786	3.4753	3.5598
H7	2.1590	1.1022	3.2513	2.6457	1.7984	1.7786		3.4753	3.5598
H8	1.9518	2.7180	1.0417	3.2281	2.4888	3.4753	3.4753		3.3202
H9	1.9296	3.2501	2.2872	1.0135	4.0818	3.5598	3.5598	3.3202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.882	C1	C2	H6	109.566
C1	C2	H7	109.566	C1	N3	H8	113.582
C1	O4	H9	104.912	C2	C1	N3	131.476
C2	C1	O4	109.700	N3	C1	O4	118.824
H5	C2	H6	109.594	H5	C2	H7	109.594
H6	C2	H7	107.576

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

using model chemistry: BLYP/3-21G

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	0.463
2	C	-0.565
3	N	-0.580
4	O	-0.504
5	H	0.183
6	H	0.215
7	H	0.215
8	H	0.235
9	H	0.337

	x	y	z	Total
	1.261	-0.467	0.000	1.344
CHELPG
AIM
ESP

	x	y	z
x	5.083	0.214	0.000
y	0.214	5.433	0.000
z	0.000	0.000	2.421

<r²>	76.982
(<r²>)^1/2	8.774

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

using model chemistry: BLYP/3-21G

States and conformations

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