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	hartrees
Energy at 0K	-209.164875
Energy at 298.15K	-209.171248
HF Energy	-209.164875
Nuclear repulsion energy	122.040109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3843	66.51
2	A'	3576	3576	7.21
3	A'	3175	3175	7.68
4	A'	3071	3071	2.95
5	A'	1801	1801	255.46
6	A'	1491	1491	23.11
7	A'	1460	1460	80.60
8	A'	1387	1387	0.23
9	A'	1281	1281	114.44
10	A'	1111	1111	182.76
11	A'	1022	1022	29.30
12	A'	893	893	1.54
13	A'	563	563	43.03
14	A'	430	430	1.93
15	A"	3142	3142	3.21
16	A"	1475	1475	10.70
17	A"	1075	1075	10.28
18	A"	855	855	27.00
19	A"	622	622	118.48
20	A"	515	515	39.60
21	A"	127	127	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.919	-1.052	0.000
N3	0.279	1.366	0.000
O4	-1.292	-0.257	0.000
H5	1.962	-0.741	0.000
H6	0.718	-1.664	0.880
H7	0.718	-1.664	-0.880
H8	1.284	1.513	0.000
H9	-1.818	0.553	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5011	1.2624	1.3500	2.1489	2.1277	2.1277	1.8837	1.8658
C2	1.5011		2.5010	2.3500	1.0882	1.0912	1.0912	2.5908	3.1735
N3	1.2624	2.5010		2.2588	2.6967	3.1858	3.1858	1.0152	2.2497
O4	1.3500	2.3500	2.2588		3.2901	2.6070	2.6070	3.1253	0.9658
H5	2.1489	1.0882	2.6967	3.2901		1.7819	1.7819	2.3542	3.9960
H6	2.1277	1.0912	3.1858	2.6070	1.7819		1.7607	3.3453	3.4821
H7	2.1277	1.0912	3.1858	2.6070	1.7819	1.7607		3.3453	3.4821
H8	1.8837	2.5908	1.0152	3.1253	2.3542	3.3453	3.3453		3.2474
H9	1.8658	3.1735	2.2497	0.9658	3.9960	3.4821	3.4821	3.2474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.183	C1	C2	H6	109.309
C1	C2	H7	109.309	C1	N3	H8	111.124
C1	O4	H9	106.167	C2	C1	N3	129.445
C2	C1	O4	110.911	N3	C1	O4	119.644
H5	C2	H6	109.698	H5	C2	H7	109.698
H6	C2	H7	107.569

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

using model chemistry: M06-2X/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	0.256
2	C	-0.373
3	N	-0.448
4	O	-0.366
5	H	0.140
6	H	0.167
7	H	0.167
8	H	0.187
9	H	0.270

	x	y	z	Total
	1.167	-1.004	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	5.182	0.178	0.000
y	0.178	5.822	0.000
z	0.000	0.000	3.263

<r²>	74.467
(<r²>)^1/2	8.629

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

using model chemistry: M06-2X/6-311G**

States and conformations

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