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	hartrees
Energy at 0K	-209.204539
Energy at 298.15K	-209.210895
HF Energy	-209.204539
Nuclear repulsion energy	122.027602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3632	51.79
2	A'	3544	3420	6.89
3	A'	3153	3043	9.21
4	A'	3053	2946	4.99
5	A'	1743	1682	252.35
6	A'	1476	1425	24.24
7	A'	1437	1387	70.69
8	A'	1380	1332	1.49
9	A'	1254	1210	91.19
10	A'	1099	1061	171.36
11	A'	1012	977	42.21
12	A'	878	847	1.64
13	A'	549	530	39.42
14	A'	423	408	1.80
15	A"	3118	3009	4.19
16	A"	1465	1414	8.91
17	A"	1064	1027	6.30
18	A"	841	811	25.09
19	A"	629	607	107.34
20	A"	526	508	26.78
21	A"	127	122	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.918	-1.050	0.000
N3	0.281	1.364	0.000
O4	-1.295	-0.254	0.000
H5	1.959	-0.736	0.000
H6	0.727	-1.669	0.879
H7	0.727	-1.669	-0.879
H8	1.283	1.518	0.000
H9	-1.817	0.560	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4957	1.2654	1.3504	2.1423	2.1301	2.1301	1.8900	1.8674
C2	1.4957		2.4971	2.3522	1.0874	1.0912	1.0912	2.5940	3.1745
N3	1.2654	2.4971		2.2582	2.6882	3.1889	3.1889	1.0139	2.2470
O4	1.3504	2.3522	2.2582		3.2897	2.6200	2.6200	3.1279	0.9669
H5	2.1423	1.0874	2.6882	3.2897		1.7775	1.7775	2.3530	3.9928
H6	2.1301	1.0912	3.1889	2.6200	1.7775		1.7571	3.3519	3.4951
H7	2.1301	1.0912	3.1889	2.6200	1.7775	1.7571		3.3519	3.4951
H8	1.8900	2.5940	1.0139	3.1279	2.3530	3.3519	3.3519		3.2450
H9	1.8674	3.1745	2.2470	0.9669	3.9928	3.4951	3.4951	3.2450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.077	C1	C2	H6	109.870
C1	C2	H7	109.870	C1	N3	H8	111.559
C1	O4	H9	106.199	C2	C1	N3	129.287
C2	C1	O4	111.374	N3	C1	O4	119.339
H5	C2	H6	109.350	H5	C2	H7	109.350
H6	C2	H7	107.241

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.469
2	C	-0.476
3	N	-0.587
4	O	-0.341
5	H	0.231
6	H	0.221
7	H	0.221
8	H	0.077
9	H	0.186

	x	y	z	Total
	1.093	-1.177	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	6.242	0.086	0.000
y	0.086	6.944	0.000
z	0.000	0.000	4.469

<r²>	74.599
(<r²>)^1/2	8.637

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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