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	hartrees
Energy at 0K	-209.178678
Energy at 298.15K	-209.185046
HF Energy	-209.178678
Nuclear repulsion energy	121.769716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3641	55.04
2	A'	3565	3417	6.65
3	A'	3187	3054	9.80
4	A'	3074	2946	5.36
5	A'	1764	1690	254.81
6	A'	1467	1406	33.69
7	A'	1441	1381	64.37
8	A'	1370	1313	0.10
9	A'	1270	1217	92.50
10	A'	1115	1069	174.07
11	A'	1010	967	30.72
12	A'	889	852	1.12
13	A'	551	528	39.66
14	A'	423	406	2.03
15	A"	3152	3021	4.60
16	A"	1450	1390	8.81
17	A"	1056	1012	6.17
18	A"	847	812	26.04
19	A"	633	607	116.89
20	A"	535	512	18.89
21	A"	124	119	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.924	-1.049	0.000
N3	0.274	1.370	0.000
O4	-1.294	-0.260	0.000
H5	1.968	-0.725	0.000
H6	0.733	-1.670	0.884
H7	0.733	-1.670	-0.884
H8	1.279	1.522	0.000
H9	-1.819	0.552	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4968	1.2712	1.3517	2.1456	2.1339	2.1339	1.8914	1.8673
C2	1.4968		2.5048	2.3545	1.0931	1.0970	1.0970	2.5950	3.1759
N3	1.2712	2.5048		2.2622	2.6950	3.1990	3.1990	1.0170	2.2463
O4	1.3517	2.3545	2.2622		3.2957	2.6229	2.6229	3.1306	0.9672
H5	2.1456	1.0931	2.6950	3.2957		1.7883	1.7883	2.3506	3.9967
H6	2.1339	1.0970	3.1990	2.6229	1.7883		1.7678	3.3565	3.4974
H7	2.1339	1.0970	3.1990	2.6229	1.7883	1.7678		3.3565	3.4974
H8	1.8914	2.5950	1.0170	3.1306	2.3506	3.3565	3.3565		3.2460
H9	1.8673	3.1759	2.2463	0.9672	3.9967	3.4974	3.4974	3.2460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.922	C1	C2	H6	109.757
C1	C2	H7	109.757	C1	N3	H8	111.014
C1	O4	H9	106.084	C2	C1	N3	129.444
C2	C1	O4	111.395	N3	C1	O4	119.161
H5	C2	H6	109.483	H5	C2	H7	109.483
H6	C2	H7	107.368

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.427
2	C	0.494
3	N	-0.384
4	O	-0.522
5	H	-0.149
6	H	-0.012
7	H	-0.012
8	H	0.007
9	H	0.151

	x	y	z	Total
	1.124	-1.207	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	6.175	0.093	0.000
y	0.093	6.930	0.000
z	0.000	0.000	4.446

<r²>	74.879
(<r²>)^1/2	8.653

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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