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	hartrees
Energy at 0K	-207.746208
Energy at 298.15K	-207.752491
HF Energy	-207.606454
Nuclear repulsion energy	120.256233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	13.61
2	A'	3404	3404	1.67
3	A'	3181	3181	11.20
4	A'	3095	3095	4.07
5	A'	1724	1724	120.72
6	A'	1563	1563	36.63
7	A'	1473	1473	35.03
8	A'	1442	1442	24.56
9	A'	1247	1247	97.19
10	A'	1096	1096	116.46
11	A'	1012	1012	137.12
12	A'	841	841	0.81
13	A'	538	538	40.94
14	A'	403	403	3.08
15	A"	3158	3158	5.66
16	A"	1561	1561	8.26
17	A"	1126	1126	12.07
18	A"	862	862	34.76
19	A"	655	655	166.66
20	A"	521	521	19.47
21	A"	101	101	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.139	0.000
C2	1.056	-0.941	0.000
N3	0.101	1.410	0.000
O4	-1.264	-0.436	0.000
H5	2.056	-0.507	0.000
H6	0.930	-1.572	0.883
H7	0.930	-1.572	-0.883
H8	1.067	1.761	0.000
H9	-1.914	0.319	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5107	1.2752	1.3888	2.1547	2.1386	2.1386	1.9416	1.9219
C2	1.5107		2.5381	2.3739	1.0902	1.0927	1.0927	2.7025	3.2256
N3	1.2752	2.5381		2.2965	2.7377	3.2192	3.2192	1.0279	2.2913
O4	1.3888	2.3739	2.2965		3.3202	2.6231	2.6231	3.2037	0.9962
H5	2.1547	1.0902	2.7377	3.3202		1.7843	1.7843	2.4739	4.0540
H6	2.1386	1.0927	3.2192	2.6231	1.7843		1.7658	3.4514	3.5269
H7	2.1386	1.0927	3.2192	2.6231	1.7843	1.7658		3.4514	3.5269
H8	1.9416	2.7025	1.0279	3.2037	2.4739	3.4514	3.4514		3.3114
H9	1.9219	3.2256	2.2913	0.9962	4.0540	3.5269	3.5269	3.3114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.840	C1	C2	H6	109.416
C1	C2	H7	109.416	C1	N3	H8	114.505
C1	O4	H9	106.212	C2	C1	N3	131.116
C2	C1	O4	109.847	N3	C1	O4	119.037
H5	C2	H6	109.651	H5	C2	H7	109.651
H6	C2	H7	107.810

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

using model chemistry: B2PLYP/3-21G*

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	0.520
2	C	-0.601
3	N	-0.624
4	O	-0.571
5	H	0.195
6	H	0.230
7	H	0.230
8	H	0.257
9	H	0.364

	x	y	z	Total
	1.406	-0.415	0.000	1.466
CHELPG
AIM
ESP

	x	y	z
x	4.708	0.280	0.000
y	0.280	5.189	0.000
z	0.000	0.000	2.347

<r²>	76.058
(<r²>)^1/2	8.721

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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