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	hartrees
Energy at 0K	-209.142710
Energy at 298.15K	-209.149092
HF Energy	-209.142710
Nuclear repulsion energy	121.700305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3825	70.32
2	A'	3556	3556	11.18
3	A'	3191	3191	8.25
4	A'	3078	3078	3.73
5	A'	1786	1786	265.61
6	A'	1469	1469	41.99
7	A'	1443	1443	63.04
8	A'	1367	1367	0.39
9	A'	1274	1274	99.32
10	A'	1115	1115	171.88
11	A'	1011	1011	27.31
12	A'	895	895	0.75
13	A'	559	559	38.46
14	A'	428	428	2.24
15	A"	3152	3152	3.40
16	A"	1444	1444	9.25
17	A"	1057	1057	6.80
18	A"	856	856	30.42
19	A"	604	604	87.29
20	A"	512	512	48.10
21	A"	143	143	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.924	-1.050	0.000
N3	0.277	1.370	0.000
O4	-1.295	-0.261	0.000
H5	1.968	-0.727	0.000
H6	0.726	-1.667	0.885
H7	0.726	-1.667	-0.885
H8	1.284	1.516	0.000
H9	-1.827	0.548	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5006	1.2692	1.3535	2.1472	2.1318	2.1318	1.8884	1.8742
C2	1.5006		2.5058	2.3563	1.0929	1.0965	1.0965	2.5915	3.1825
N3	1.2692	2.5058		2.2654	2.6939	3.1949	3.1949	1.0179	2.2590
O4	1.3535	2.3563	2.2654		3.2968	2.6169	2.6169	3.1323	0.9681
H5	2.1472	1.0929	2.6939	3.2968		1.7914	1.7914	2.3444	4.0039
H6	2.1318	1.0965	3.1949	2.6169	1.7914		1.7702	3.3501	3.4944
H7	2.1318	1.0965	3.1949	2.6169	1.7914	1.7702		3.3501	3.4944
H8	1.8884	2.5915	1.0179	3.1323	2.3444	3.3501	3.3501		3.2586
H9	1.8742	3.1825	2.2590	0.9681	4.0039	3.4944	3.4944	3.2586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.790	C1	C2	H6	109.348
C1	C2	H7	109.348	C1	N3	H8	110.832
C1	O4	H9	106.479	C2	C1	N3	129.366
C2	C1	O4	111.188	N3	C1	O4	119.446
H5	C2	H6	109.822	H5	C2	H7	109.822
H6	C2	H7	107.651

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

using model chemistry: M06-2X/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	0.295
2	C	0.813
3	N	-0.266
4	O	-0.464
5	H	-0.270
6	H	-0.115
7	H	-0.115
8	H	-0.014
9	H	0.135

	x	y	z	Total
	1.153	-1.163	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	6.061	0.107	0.000
y	0.107	6.828	0.000
z	0.000	0.000	4.411

<r²>	74.986
(<r²>)^1/2	8.659

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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