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	hartrees
Energy at 0K	-209.190467
Energy at 298.15K	-209.196804
HF Energy	-209.190467
Nuclear repulsion energy	121.338875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3537	35.18
2	A'	3498	3359	0.70
3	A'	3159	3033	14.12
4	A'	3065	2943	6.27
5	A'	1763	1693	221.24
6	A'	1515	1454	24.13
7	A'	1463	1405	61.69
8	A'	1412	1356	4.46
9	A'	1283	1232	94.14
10	A'	1120	1076	172.39
11	A'	1025	984	40.65
12	A'	875	841	1.62
13	A'	551	530	39.84
14	A'	423	406	1.80
15	A"	3127	3003	8.16
16	A"	1502	1442	7.41
17	A"	1085	1042	9.94
18	A"	850	816	22.09
19	A"	643	617	145.91
20	A"	523	502	16.44
21	A"	124	119	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.934	-1.049	0.000
N3	0.263	1.378	0.000
O4	-1.296	-0.271	0.000
H5	1.978	-0.727	0.000
H6	0.749	-1.672	0.882
H7	0.749	-1.672	-0.882
H8	1.270	1.541	0.000
H9	-1.825	0.548	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5067	1.2726	1.3576	2.1569	2.1442	2.1442	1.8959	1.8720
C2	1.5067		2.5183	2.3617	1.0922	1.0954	1.0954	2.6115	3.1884
N3	1.2726	2.5183		2.2697	2.7155	3.2121	3.2121	1.0201	2.2475
O4	1.3576	2.3617	2.2697		3.3053	2.6311	2.6311	3.1413	0.9756
H5	2.1569	1.0922	2.7155	3.3053		1.7829	1.7829	2.3760	4.0114
H6	2.1442	1.0954	3.2121	2.6311	1.7829		1.7639	3.3720	3.5123
H7	2.1442	1.0954	3.2121	2.6311	1.7829	1.7639		3.3720	3.5123
H8	1.8959	2.6115	1.0201	3.1413	2.3760	3.3720	3.3720		3.2509
H9	1.8720	3.1884	2.2475	0.9756	4.0114	3.5123	3.5123	3.2509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.186	C1	C2	H6	109.979
C1	C2	H7	109.979	C1	N3	H8	111.096
C1	O4	H9	105.540	C2	C1	N3	129.758
C2	C1	O4	110.978	N3	C1	O4	119.265
H5	C2	H6	109.179	H5	C2	H7	109.179
H6	C2	H7	107.250

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

using model chemistry: B3LYP/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	0.476
2	C	-0.500
3	N	-0.620
4	O	-0.578
5	H	0.159
6	H	0.183
7	H	0.183
8	H	0.286
9	H	0.411

	x	y	z	Total
	1.090	-0.979	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	5.080	0.247	0.000
y	0.247	5.619	0.000
z	0.000	0.000	2.898

<r²>	74.962
(<r²>)^1/2	8.658

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

using model chemistry: B3LYP/6-31G*

States and conformations

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