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	hartrees
Energy at 0K	-209.220377
Energy at 298.15K
HF Energy	-209.220377
Nuclear repulsion energy	122.213098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3671	57.35
2	A'	3579	3419	6.78
3	A'	3172	3030	10.00
4	A'	3073	2935	4.83
5	A'	1769	1690	262.16
6	A'	1484	1418	27.26
7	A'	1458	1392	74.75
8	A'	1393	1331	1.11
9	A'	1269	1212	92.16
10	A'	1117	1067	185.89
11	A'	1023	978	33.26
12	A'	885	845	1.74
13	A'	561	536	40.15
14	A'	433	414	2.07
15	A"	3146	3005	4.48
16	A"	1474	1408	9.27
17	A"	1074	1026	7.76
18	A"	847	809	26.04
19	A"	637	609	118.09
20	A"	532	508	25.97
21	A"	31i	29i	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.902	-1.065	0.000
N3	0.302	1.357	0.000
O4	-1.296	-0.232	0.000
H5	1.947	-0.767	0.000
H6	0.700	-1.677	0.879
H7	0.700	-1.677	-0.879
H8	1.305	1.494	0.000
H9	-1.809	0.583	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4977	1.2626	1.3460	2.1443	2.1285	2.1285	1.8868	1.8648
C2	1.4977		2.4948	2.3503	1.0867	1.0899	1.0899	2.5901	3.1722
N3	1.2626	2.4948		2.2537	2.6866	3.1834	3.1834	1.0119	2.2493
O4	1.3460	2.3503	2.2537		3.2870	2.6160	2.6160	3.1215	0.9625
H5	2.1443	1.0867	2.6866	3.2870		1.7763	1.7763	2.3506	3.9915
H6	2.1285	1.0899	3.1834	2.6160	1.7763		1.7578	3.3454	3.4888
H7	2.1285	1.0899	3.1834	2.6160	1.7763	1.7578		3.3454	3.4888
H8	1.8868	2.5901	1.0119	3.1215	2.3506	3.3454	3.3454		3.2450
H9	1.8648	3.1722	2.2493	0.9625	3.9915	3.4888	3.4888	3.2450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.141	C1	C2	H6	109.679
C1	C2	H7	109.679	C1	N3	H8	111.627
C1	O4	H9	106.582	C2	C1	N3	129.126
C2	C1	O4	111.375	N3	C1	O4	119.500
H5	C2	H6	109.387	H5	C2	H7	109.387
H6	C2	H7	107.491

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.217
2	C	-0.193
3	N	-0.323
4	O	-0.288
5	H	0.069
6	H	0.097
7	H	0.097
8	H	0.128
9	H	0.198

	x	y	z	Total
	1.067	-1.190	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	5.722	0.170	0.000
y	0.170	6.429	0.000
z	0.000	0.000	4.002

<r²>	74.341
(<r²>)^1/2	8.622

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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