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	hartrees
Energy at 0K	-208.993194
Energy at 298.15K	-208.999443
HF Energy	-208.993194
Nuclear repulsion energy	120.999504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3548	15.09
2	A'	3421	3386	1.76
3	A'	3082	3050	15.36
4	A'	2986	2955	8.17
5	A'	1697	1679	205.37
6	A'	1454	1439	27.70
7	A'	1405	1390	52.43
8	A'	1347	1333	0.53
9	A'	1249	1236	106.03
10	A'	1075	1064	173.30
11	A'	982	972	39.01
12	A'	855	846	2.77
13	A'	536	531	41.50
14	A'	409	405	2.17
15	A"	3049	3017	8.96
16	A"	1440	1425	11.48
17	A"	1038	1027	8.17
18	A"	819	810	15.70
19	A"	647	640	156.79
20	A"	509	504	10.36
21	A"	108	107	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.958	-1.029	0.000
N3	0.229	1.390	0.000
O4	-1.291	-0.304	0.000
H5	2.002	-0.689	0.000
H6	0.787	-1.661	0.885
H7	0.787	-1.661	-0.885
H8	1.235	1.586	0.000
H9	-1.834	0.511	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5055	1.2783	1.3621	2.1636	2.1487	2.1487	1.9075	1.8732
C2	1.5055		2.5264	2.3630	1.0973	1.1007	1.1007	2.6295	3.1893
N3	1.2783	2.5264		2.2749	2.7323	3.2252	3.2252	1.0253	2.2423
O4	1.3621	2.3630	2.2749		3.3148	2.6345	2.6345	3.1541	0.9796
H5	2.1636	1.0973	2.7323	3.3148		1.7899	1.7899	2.4007	4.0195
H6	2.1487	1.1007	3.2252	2.6345	1.7899		1.7692	3.3951	3.5174
H7	2.1487	1.1007	3.2252	2.6345	1.7899	1.7692		3.3951	3.5174
H8	1.9075	2.6295	1.0253	3.1541	2.4007	3.3951	3.3951		3.2521
H9	1.8732	3.1893	2.2423	0.9796	4.0195	3.5174	3.5174	3.2521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.491	C1	C2	H6	110.099
C1	C2	H7	110.099	C1	N3	H8	111.328
C1	O4	H9	105.070	C2	C1	N3	130.166
C2	C1	O4	110.883	N3	C1	O4	118.951
H5	C2	H6	109.037	H5	C2	H7	109.037
H6	C2	H7	106.961

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

using model chemistry: PBEPBE/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	0.316
2	C	-0.684
3	N	-0.535
4	O	-0.469
5	H	0.223
6	H	0.246
7	H	0.246
8	H	0.274
9	H	0.384

	x	y	z	Total
	1.126	-0.872	0.000	1.424
CHELPG
AIM
ESP

	x	y	z
x	5.590	0.105	0.000
y	0.105	6.131	0.000
z	0.000	0.000	3.299

<r²>	75.521
(<r²>)^1/2	8.690

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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