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	hartrees
Energy at 0K	-208.993824
Energy at 298.15K	-209.000194
HF Energy	-208.993824
Nuclear repulsion energy	121.753130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3649	54.91
2	A'	3563	3426	6.99
3	A'	3184	3062	8.91
4	A'	3070	2952	4.77
5	A'	1765	1697	255.44
6	A'	1464	1407	40.09
7	A'	1438	1382	59.42
8	A'	1364	1312	0.24
9	A'	1269	1220	93.59
10	A'	1114	1072	173.09
11	A'	1006	968	28.12
12	A'	891	857	1.16
13	A'	551	530	39.86
14	A'	423	407	2.03
15	A"	3150	3029	3.93
16	A"	1443	1388	9.07
17	A"	1052	1011	6.26
18	A"	845	813	25.59
19	A"	633	608	116.88
20	A"	534	513	18.63
21	A"	127	122	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.922	-1.049	0.000
N3	0.275	1.370	0.000
O4	-1.295	-0.259	0.000
H5	1.968	-0.727	0.000
H6	0.730	-1.671	0.885
H7	0.730	-1.671	-0.885
H8	1.282	1.520	0.000
H9	-1.817	0.556	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	1.2718	1.3514	2.1463	2.1344	2.1344	1.8917	1.8663
C2	1.4963		2.5049	2.3537	1.0943	1.0982	1.0982	2.5940	3.1750
N3	1.2718	2.5049		2.2626	2.6955	3.2001	3.2001	1.0180	2.2449
O4	1.3514	2.3537	2.2626		3.2961	2.6224	2.6224	3.1310	0.9680
H5	2.1463	1.0943	2.6955	3.2961		1.7904	1.7904	2.3491	3.9966
H6	2.1344	1.0982	3.2001	2.6224	1.7904		1.7694	3.3567	3.4973
H7	2.1344	1.0982	3.2001	2.6224	1.7904	1.7694		3.3567	3.4973
H8	1.8917	2.5940	1.0180	3.1310	2.3491	3.3567	3.3567		3.2453
H9	1.8663	3.1750	2.2449	0.9680	3.9966	3.4973	3.4973	3.2453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.934	C1	C2	H6	109.752
C1	C2	H7	109.752	C1	N3	H8	110.925
C1	O4	H9	105.972	C2	C1	N3	129.441
C2	C1	O4	111.384	N3	C1	O4	119.175
H5	C2	H6	109.498	H5	C2	H7	109.498
H6	C2	H7	107.335

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

using model chemistry: PBE1PBE/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	0.473
2	C	0.522
3	N	-0.406
4	O	-0.531
5	H	-0.157
6	H	-0.022
7	H	-0.022
8	H	-0.001
9	H	0.145

	x	y	z	Total
	1.111	-1.210	0.000	1.643
CHELPG
AIM
ESP

	x	y	z
x	6.211	0.091	0.000
y	0.091	6.967	0.000
z	0.000	0.000	4.470

<r²>	74.918
(<r²>)^1/2	8.655

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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