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	hartrees
Energy at 0K	-209.182397
Energy at 298.15K	-209.188765
HF Energy	-209.182397
Nuclear repulsion energy	122.075652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3621	70.68
2	A'	3567	3375	10.85
3	A'	3181	3010	6.87
4	A'	3076	2910	2.61
5	A'	1789	1693	269.31
6	A'	1492	1412	19.97
7	A'	1454	1376	80.08
8	A'	1392	1317	2.46
9	A'	1274	1205	110.62
10	A'	1098	1039	174.76
11	A'	1026	971	38.16
12	A'	892	844	1.14
13	A'	563	533	42.54
14	A'	433	410	1.97
15	A"	3146	2977	2.31
16	A"	1479	1399	10.31
17	A"	1079	1021	8.30
18	A"	856	810	32.35
19	A"	619	586	123.86
20	A"	520	492	41.84
21	A"	122	115	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.924	-1.048	0.000
N3	0.275	1.364	0.000
O4	-1.292	-0.260	0.000
H5	1.963	-0.730	0.000
H6	0.728	-1.661	0.880
H7	0.728	-1.661	-0.880
H8	1.277	1.524	0.000
H9	-1.828	0.545	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4991	1.2614	1.3502	2.1444	2.1269	2.1269	1.8874	1.8736
C2	1.4991		2.4978	2.3507	1.0871	1.0902	1.0902	2.5952	3.1790
N3	1.2614	2.4978		2.2568	2.6900	3.1832	3.1832	1.0146	2.2565
O4	1.3502	2.3507	2.2568		3.2883	2.6105	2.6105	3.1270	0.9677
H5	2.1444	1.0871	2.6900	3.2883		1.7794	1.7794	2.3553	3.9994
H6	2.1269	1.0902	3.1832	2.6105	1.7794		1.7599	3.3489	3.4890
H7	2.1269	1.0902	3.1832	2.6105	1.7794	1.7599		3.3489	3.4890
H8	1.8874	2.5952	1.0146	3.1270	2.3553	3.3489	3.3489		3.2550
H9	1.8736	3.1790	2.2565	0.9677	3.9994	3.4890	3.4890	3.2550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.020	C1	C2	H6	109.438
C1	C2	H7	109.438	C1	N3	H8	111.595
C1	O4	H9	106.697	C2	C1	N3	129.398
C2	C1	O4	111.069	N3	C1	O4	119.533
H5	C2	H6	109.622	H5	C2	H7	109.622
H6	C2	H7	107.634

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

using model chemistry: M06-2X/TZVP

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	0.178
2	C	-0.439
3	N	-0.372
4	O	-0.341
5	H	0.134
6	H	0.166
7	H	0.166
8	H	0.197
9	H	0.312

	x	y	z	Total
	1.297	-1.069	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	5.383	0.247	0.000
y	0.247	6.232	0.000
z	0.000	0.000	3.731

<r²>	74.652
(<r²>)^1/2	8.640

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

using model chemistry: M06-2X/TZVP

States and conformations

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