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	hartrees
Energy at 0K	-208.041961
Energy at 298.15K	-208.048563
HF Energy	-208.041961
Nuclear repulsion energy	123.094920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4114	3744	96.09
2	A'	3774	3435	9.12
3	A'	3270	2976	20.43
4	A'	3182	2896	8.46
5	A'	1901	1730	332.61
6	A'	1602	1458	26.55
7	A'	1571	1429	78.30
8	A'	1508	1373	11.20
9	A'	1373	1250	95.79
10	A'	1207	1098	199.47
11	A'	1111	1011	47.41
12	A'	930	847	0.58
13	A'	598	544	42.38
14	A'	458	417	1.77
15	A"	3241	2950	12.70
16	A"	1591	1448	6.98
17	A"	1173	1067	9.75
18	A"	930	846	35.27
19	A"	667	607	105.51
20	A"	557	507	55.58
21	A"	152	139	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.136	0.000
C2	0.867	-1.086	0.000
N3	0.344	1.335	0.000
O4	-1.295	-0.188	0.000
H5	1.914	-0.821	0.000
H6	0.646	-1.686	0.874
H7	0.646	-1.686	-0.874
H8	1.337	1.439	0.000
H9	-1.798	0.611	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4986	1.2475	1.3346	2.1399	2.1212	2.1212	1.8667	1.8595
C2	1.4986		2.4772	2.3411	1.0794	1.0826	1.0826	2.5684	3.1597
N3	1.2475	2.4772		2.2372	2.6675	3.1591	3.1591	0.9982	2.2606
O4	1.3346	2.3411	2.2372		3.2703	2.6025	2.6025	3.0937	0.9445
H5	2.1399	1.0794	2.6675	3.2703		1.7656	1.7656	2.3330	3.9785
H6	2.1212	1.0826	3.1591	2.6025	1.7656		1.7476	3.3172	3.4659
H7	2.1212	1.0826	3.1591	2.6025	1.7656	1.7476		3.3172	3.4659
H8	1.8667	2.5684	0.9982	3.0937	2.3330	3.3172	3.3172		3.2418
H9	1.8595	3.1597	2.2606	0.9445	3.9785	3.4659	3.4659	3.2418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.172	C1	C2	H6	109.473
C1	C2	H7	109.473	C1	N3	H8	111.977
C1	O4	H9	108.131	C2	C1	N3	128.633
C2	C1	O4	111.312	N3	C1	O4	120.055
H5	C2	H6	109.506	H5	C2	H7	109.506
H6	C2	H7	107.641

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

using model chemistry: HF/cc-pVTZ

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	0.241
2	C	-0.268
3	N	-0.366
4	O	-0.324
5	H	0.099
6	H	0.112
7	H	0.112
8	H	0.161
9	H	0.234

	x	y	z	Total
	1.058	-1.279	0.000	1.660
CHELPG
AIM
ESP

	x	y	z
x	5.109	0.210	0.000
y	0.210	5.837	0.000
z	0.000	0.000	3.631

<r²>	73.657
(<r²>)^1/2	8.582

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

using model chemistry: HF/cc-pVTZ

States and conformations

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