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	hartrees
Energy at 0K	-208.952860
Energy at 298.15K	-208.959103
HF Energy	-208.952860
Nuclear repulsion energy	120.799058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3572	24.49
2	A'	3435	3388	0.83
3	A'	3105	3063	10.47
4	A'	2998	2957	5.62
5	A'	1706	1683	194.94
6	A'	1449	1430	25.58
7	A'	1411	1391	61.09
8	A'	1346	1328	0.14
9	A'	1232	1215	92.18
10	A'	1082	1067	165.28
11	A'	980	966	27.87
12	A'	857	845	2.75
13	A'	534	527	39.15
14	A'	411	405	2.11
15	A"	3070	3028	5.68
16	A"	1435	1416	8.29
17	A"	1031	1017	9.18
18	A"	816	805	15.34
19	A"	631	622	136.99
20	A"	506	499	11.33
21	A"	116	114	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.947	-1.042	0.000
N3	0.246	1.391	0.000
O4	-1.297	-0.289	0.000
H5	1.994	-0.708	0.000
H6	0.769	-1.672	0.886
H7	0.769	-1.672	-0.886
H8	1.260	1.557	0.000
H9	-1.821	0.541	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5083	1.2831	1.3635	2.1633	2.1518	2.1518	1.9023	1.8662
C2	1.5083		2.5321	2.3675	1.0984	1.1020	1.1020	2.6177	3.1890
N3	1.2831	2.5321		2.2810	2.7313	3.2313	3.2313	1.0274	2.2344
O4	1.3635	2.3675	2.2810		3.3174	2.6394	2.6394	3.1536	0.9817
H5	2.1633	1.0984	2.7313	3.3174		1.7933	1.7933	2.3808	4.0139
H6	2.1518	1.1020	3.2313	2.6394	1.7933		1.7726	3.3843	3.5200
H7	2.1518	1.1020	3.2313	2.6394	1.7933	1.7726		3.3843	3.5200
H8	1.9023	2.6177	1.0274	3.1536	2.3808	3.3843	3.3843		3.2436
H9	1.8662	3.1890	2.2344	0.9817	4.0139	3.5200	3.5200	3.2436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.204	C1	C2	H6	110.065
C1	C2	H7	110.065	C1	N3	H8	110.349
C1	O4	H9	104.270	C2	C1	N3	130.037
C2	C1	O4	110.948	N3	C1	O4	119.015
H5	C2	H6	109.168	H5	C2	H7	109.168
H6	C2	H7	107.073

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.429
2	C	-0.411
3	N	-0.554
4	O	-0.459
5	H	0.132
6	H	0.158
7	H	0.158
8	H	0.227
9	H	0.319

	x	y	z	Total
	1.019	-0.985	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	5.375	0.196	0.000
y	0.196	5.863	0.000
z	0.000	0.000	3.010

<r²>	75.374
(<r²>)^1/2	8.682

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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