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	hartrees
Energy at 0K	-207.894250
Energy at 298.15K	-207.900789
HF Energy	-207.894250
Nuclear repulsion energy	121.366928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4040	3636	83.01
2	A'	3795	3415	15.07
3	A'	3336	3002	28.33
4	A'	3229	2906	14.39
5	A'	1871	1684	298.03
6	A'	1634	1470	39.19
7	A'	1585	1427	48.83
8	A'	1525	1372	30.64
9	A'	1339	1205	114.73
10	A'	1170	1053	157.97
11	A'	1120	1008	159.60
12	A'	921	829	1.33
13	A'	569	512	54.85
14	A'	445	401	3.20
15	A"	3318	2985	18.74
16	A"	1624	1461	12.70
17	A"	1206	1085	19.30
18	A"	954	859	71.54
19	A"	670	603	209.72
20	A"	561	505	62.07
21	A"	145	131	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	1.003	-0.987	0.000
N3	0.184	1.387	0.000
O4	-1.278	-0.351	0.000
H5	2.014	-0.608	0.000
H6	0.851	-1.607	0.874
H7	0.851	-1.607	-0.874
H8	1.136	1.704	0.000
H9	-1.932	0.346	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5031	1.2675	1.3668	2.1458	2.1251	2.1251	1.9396	1.9437
C2	1.5031		2.5110	2.3682	1.0803	1.0821	1.0821	2.6951	3.2234
N3	1.2675	2.5110		2.2713	2.7065	3.1895	3.1895	1.0036	2.3583
O4	1.3668	2.3682	2.2713		3.3025	2.6226	2.6226	3.1711	0.9555
H5	2.1458	1.0803	2.7065	3.3025		1.7649	1.7649	2.4731	4.0597
H6	2.1251	1.0821	3.1895	2.6226	1.7649		1.7476	3.4371	3.5109
H7	2.1251	1.0821	3.1895	2.6226	1.7649	1.7476		3.4371	3.5109
H8	1.9396	2.6951	1.0036	3.1711	2.4731	3.4371	3.4371		3.3555
H9	1.9437	3.2234	2.3583	0.9555	4.0597	3.5109	3.5109	3.3555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.264	C1	C2	H6	109.493
C1	C2	H7	109.493	C1	N3	H8	116.827
C1	O4	H9	112.436	C2	C1	N3	129.797
C2	C1	O4	111.122	N3	C1	O4	119.081
H5	C2	H6	109.408	H5	C2	H7	109.408
H6	C2	H7	107.702

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

using model chemistry: HF/LANL2DZ

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	0.379
2	C	-0.591
3	N	-0.512
4	O	-0.608
5	H	0.182
6	H	0.221
7	H	0.221
8	H	0.277
9	H	0.432

	x	y	z	Total
	1.833	-0.902	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	4.438	0.356	0.000
y	0.356	5.519	0.000
z	0.000	0.000	2.838

<r²>	75.782
(<r²>)^1/2	8.705

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

using model chemistry: HF/LANL2DZ

States and conformations

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