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	hartrees
Energy at 0K	-209.152291
Energy at 298.15K	-209.158658
HF Energy	-209.152291
Nuclear repulsion energy	122.021257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3817	46.24
2	A'	3568	3568	3.60
3	A'	3182	3182	9.90
4	A'	3079	3079	3.79
5	A'	1802	1802	260.16
6	A'	1506	1506	24.23
7	A'	1468	1468	75.53
8	A'	1398	1398	0.05
9	A'	1300	1300	124.62
10	A'	1116	1116	187.89
11	A'	1028	1028	30.21
12	A'	894	894	1.50
13	A'	562	562	45.16
14	A'	430	430	2.13
15	A"	3148	3148	4.42
16	A"	1492	1492	10.90
17	A"	1084	1084	11.30
18	A"	863	863	27.46
19	A"	641	641	151.95
20	A"	524	524	31.29
21	A"	117	117	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.927	-1.045	0.000
N3	0.267	1.369	0.000
O4	-1.288	-0.267	0.000
H5	1.969	-0.732	0.000
H6	0.732	-1.661	0.880
H7	0.732	-1.661	-0.880
H8	1.269	1.533	0.000
H9	-1.828	0.535	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5007	1.2628	1.3494	2.1516	2.1295	2.1295	1.8880	1.8709
C2	1.5007		2.5030	2.3480	1.0884	1.0912	1.0912	2.6006	3.1758
N3	1.2628	2.5030		2.2572	2.7041	3.1894	3.1894	1.0154	2.2542
O4	1.3494	2.3480	2.2572		3.2905	2.6074	2.6074	3.1270	0.9667
H5	2.1516	1.0884	2.7041	3.2905		1.7799	1.7799	2.3703	4.0027
H6	2.1295	1.0912	3.1894	2.6074	1.7799		1.7590	3.3559	3.4855
H7	2.1295	1.0912	3.1894	2.6074	1.7799	1.7590		3.3559	3.4855
H8	1.8880	2.6006	1.0154	3.1270	2.3703	3.3559	3.3559		3.2532
H9	1.8709	3.1758	2.2542	0.9667	4.0027	3.4855	3.4855	3.2532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.411	C1	C2	H6	109.475
C1	C2	H7	109.475	C1	N3	H8	111.474
C1	O4	H9	106.588	C2	C1	N3	129.648
C2	C1	O4	110.830	N3	C1	O4	119.522
H5	C2	H6	109.491	H5	C2	H7	109.491
H6	C2	H7	107.409

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	0.380
2	C	-0.715
3	N	-0.584
4	O	-0.536
5	H	0.234
6	H	0.259
7	H	0.259
8	H	0.291
9	H	0.413

	x	y	z	Total
	1.208	-0.928	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	5.091	0.185	0.000
y	0.185	5.765	0.000
z	0.000	0.000	3.168

<r²>	74.557
(<r²>)^1/2	8.635

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)