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	hartrees
Energy at 0K	-208.876916
Energy at 298.15K	-208.883161
HF Energy	-208.876916
Nuclear repulsion energy	119.764322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3412	9.42
2	A'	3386	3339	5.55
3	A'	3109	3066	12.06
4	A'	3001	2959	6.06
5	A'	1683	1660	159.40
6	A'	1481	1461	31.09
7	A'	1414	1395	49.60
8	A'	1381	1362	3.37
9	A'	1207	1191	99.28
10	A'	1053	1038	136.42
11	A'	986	972	95.30
12	A'	853	841	1.66
13	A'	528	521	42.36
14	A'	409	403	3.38
15	A"	3077	3035	6.49
16	A"	1470	1450	11.39
17	A"	1068	1053	11.76
18	A"	822	811	29.17
19	A"	648	639	186.23
20	A"	515	508	13.71
21	A"	108	106	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.061	-0.938	0.000
N3	0.097	1.417	0.000
O4	-1.270	-0.436	0.000
H5	2.067	-0.494	0.000
H6	0.950	-1.584	0.888
H7	0.950	-1.584	-0.888
H8	1.069	1.764	0.000
H9	-1.921	0.316	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5047	1.2913	1.3900	2.1592	2.1506	2.1506	1.9531	1.9302
C2	1.5047		2.5444	2.3845	1.0999	1.1031	1.1031	2.7017	3.2348
N3	1.2913	2.5444		2.3023	2.7447	3.2433	3.2433	1.0321	2.2991
O4	1.3900	2.3845	2.3023		3.3378	2.6527	2.6527	3.2107	0.9941
H5	2.1592	1.0999	2.7447	3.3378		1.7950	1.7950	2.4687	4.0698
H6	2.1506	1.1031	3.2433	2.6527	1.7950		1.7751	3.4651	3.5555
H7	2.1506	1.1031	3.2433	2.6527	1.7950	1.7751		3.4651	3.5555
H8	1.9531	2.7017	1.0321	3.2107	2.4687	3.4651	3.4651		3.3224
H9	1.9302	3.2348	2.2991	0.9941	4.0698	3.5555	3.5555	3.3224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.036	C1	C2	H6	110.157
C1	C2	H7	110.157	C1	N3	H8	113.951
C1	O4	H9	106.938	C2	C1	N3	130.857
C2	C1	O4	110.856	N3	C1	O4	118.287
H5	C2	H6	109.132	H5	C2	H7	109.132
H6	C2	H7	107.136

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

using model chemistry: PBEPBE/6-31G

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	0.320
2	C	-0.479
3	N	-0.499
4	O	-0.529
5	H	0.161
6	H	0.195
7	H	0.195
8	H	0.261
9	H	0.376

	x	y	z	Total
	1.488	-0.598	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	5.304	0.220	0.000
y	0.220	5.911	0.000
z	0.000	0.000	2.717

<r²>	76.610
(<r²>)^1/2	8.753

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

using model chemistry: PBEPBE/6-31G

States and conformations

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