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	hartrees
Energy at 0K	-209.283565
Energy at 298.15K	-209.289941
HF Energy	-209.283565
Nuclear repulsion energy	121.805891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3617	47.05
2	A'	3519	3402	3.62
3	A'	3135	3031	12.40
4	A'	3044	2943	6.29
5	A'	1738	1680	230.22
6	A'	1486	1437	24.85
7	A'	1438	1390	60.27
8	A'	1391	1345	2.87
9	A'	1262	1220	89.72
10	A'	1103	1066	172.30
11	A'	1017	983	53.82
12	A'	868	840	1.60
13	A'	552	534	37.67
14	A'	426	412	1.88
15	A"	3099	2996	6.86
16	A"	1475	1426	8.09
17	A"	1073	1037	6.99
18	A"	845	817	25.06
19	A"	632	611	112.56
20	A"	526	508	23.78
21	A"	133	128	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.925	-1.049	0.000
N3	0.277	1.367	0.000
O4	-1.297	-0.261	0.000
H5	1.964	-0.732	0.000
H6	0.736	-1.668	0.878
H7	0.736	-1.668	-0.878
H8	1.279	1.526	0.000
H9	-1.826	0.550	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5004	1.2653	1.3552	2.1460	2.1341	2.1341	1.8908	1.8729
C2	1.5004		2.5016	2.3573	1.0869	1.0906	1.0906	2.5987	3.1816
N3	1.2653	2.5016		2.2641	2.6933	3.1927	3.1927	1.0145	2.2555
O4	1.3552	2.3573	2.2641		3.2950	2.6239	2.6239	3.1343	0.9681
H5	2.1460	1.0869	2.6933	3.2950		1.7762	1.7762	2.3591	4.0010
H6	2.1341	1.0906	3.1927	2.6239	1.7762		1.7560	3.3559	3.5007
H7	2.1341	1.0906	3.1927	2.6239	1.7762	1.7560		3.3559	3.5007
H8	1.8908	2.5987	1.0145	3.1343	2.3591	3.3559	3.3559		3.2540
H9	1.8729	3.1816	2.2555	0.9681	4.0010	3.5007	3.5007	3.2540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.079	C1	C2	H6	109.897
C1	C2	H7	109.897	C1	N3	H8	111.601
C1	O4	H9	106.246	C2	C1	N3	129.323
C2	C1	O4	111.182	N3	C1	O4	119.496
H5	C2	H6	109.322	H5	C2	H7	109.322
H6	C2	H7	107.240

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.176
2	C	-0.279
3	N	-0.296
4	O	-0.269
5	H	0.095
6	H	0.113
7	H	0.113
8	H	0.135
9	H	0.211

	x	y	z	Total
	1.067	-1.055	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	5.762	0.104	0.000
y	0.104	6.318	0.000
z	0.000	0.000	3.808

<r²>	74.802
(<r²>)^1/2	8.649

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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