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	hartrees
Energy at 0K	-209.063986
Energy at 298.15K	-209.070238
HF Energy	-209.063986
Nuclear repulsion energy	120.835141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3518	23.03
2	A'	3416	3349	1.53
3	A'	3107	3046	17.37
4	A'	3007	2948	9.68
5	A'	1711	1677	200.75
6	A'	1486	1457	25.44
7	A'	1429	1401	53.96
8	A'	1382	1355	3.48
9	A'	1257	1233	87.03
10	A'	1097	1075	161.97
11	A'	1001	981	44.94
12	A'	853	836	1.80
13	A'	540	530	37.43
14	A'	416	408	1.90
15	A"	3075	3014	10.97
16	A"	1474	1445	7.23
17	A"	1058	1037	8.41
18	A"	823	807	17.39
19	A"	635	623	145.88
20	A"	510	500	11.11
21	A"	109	107	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.945	-1.045	0.000
N3	0.251	1.388	0.000
O4	-1.299	-0.285	0.000
H5	1.990	-0.712	0.000
H6	0.767	-1.672	0.885
H7	0.767	-1.672	-0.885
H8	1.263	1.550	0.000
H9	-1.827	0.541	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5105	1.2804	1.3644	2.1613	2.1517	2.1517	1.8986	1.8725
C2	1.5105		2.5305	2.3699	1.0961	1.0995	1.0995	2.6150	3.1946
N3	1.2804	2.5305		2.2808	2.7258	3.2274	3.2274	1.0244	2.2450
O4	1.3644	2.3699	2.2808		3.3161	2.6414	2.6414	3.1513	0.9801
H5	2.1613	1.0961	2.7258	3.3161		1.7894	1.7894	2.3757	4.0172
H6	2.1517	1.0995	3.2274	2.6414	1.7894		1.7706	3.3786	3.5231
H7	2.1517	1.0995	3.2274	2.6414	1.7894	1.7706		3.3786	3.5231
H8	1.8986	2.6150	1.0244	3.1513	2.3757	3.3786	3.3786		3.2511
H9	1.8725	3.1946	2.2450	0.9801	4.0172	3.5231	3.5231	3.2511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.021	C1	C2	H6	110.061
C1	C2	H7	110.061	C1	N3	H8	110.431
C1	O4	H9	104.818	C2	C1	N3	129.923
C2	C1	O4	110.940	N3	C1	O4	119.137
H5	C2	H6	109.174	H5	C2	H7	109.174
H6	C2	H7	107.266

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

using model chemistry: B97D3/6-31G*

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	0.459
2	C	-0.515
3	N	-0.612
4	O	-0.558
5	H	0.163
6	H	0.187
7	H	0.187
8	H	0.285
9	H	0.404

	x	y	z	Total
	1.052	-0.973	0.000	1.433
CHELPG
AIM
ESP

	x	y	z
x	5.262	0.212	0.000
y	0.212	5.781	0.000
z	0.000	0.000	2.950

<r²>	75.359
(<r²>)^1/2	8.681

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

using model chemistry: B97D3/6-31G*

States and conformations

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