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	hartrees
Energy at 0K	-209.293158
Energy at 298.15K	-209.299518
HF Energy	-209.293158
Nuclear repulsion energy	121.812628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3612	50.59
2	A'	3525	3393	4.83
3	A'	3140	3022	11.71
4	A'	3048	2934	6.00
5	A'	1734	1669	239.23
6	A'	1485	1429	24.35
7	A'	1436	1383	59.06
8	A'	1391	1339	4.69
9	A'	1259	1212	90.21
10	A'	1099	1058	169.51
11	A'	1016	978	56.92
12	A'	869	837	1.42
13	A'	552	531	38.18
14	A'	427	411	1.71
15	A"	3104	2988	5.99
16	A"	1475	1420	8.40
17	A"	1072	1032	6.28
18	A"	843	811	26.15
19	A"	632	608	114.66
20	A"	527	508	24.29
21	A"	131	126	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.925	-1.049	0.000
N3	0.277	1.367	0.000
O4	-1.297	-0.260	0.000
H5	1.964	-0.731	0.000
H6	0.737	-1.668	0.878
H7	0.737	-1.668	-0.878
H8	1.278	1.529	0.000
H9	-1.830	0.548	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5002	1.2653	1.3547	2.1456	2.1341	2.1341	1.8934	1.8761
C2	1.5002		2.5012	2.3575	1.0869	1.0906	1.0906	2.6024	3.1837
N3	1.2653	2.5012		2.2632	2.6923	3.1925	3.1925	1.0141	2.2601
O4	1.3547	2.3575	2.2632		3.2948	2.6248	2.6248	3.1352	0.9674
H5	2.1456	1.0869	2.6923	3.2948		1.7762	1.7762	2.3624	4.0035
H6	2.1341	1.0906	3.1925	2.6248	1.7762		1.7565	3.3594	3.5023
H7	2.1341	1.0906	3.1925	2.6248	1.7762	1.7565		3.3594	3.5023
H8	1.8934	2.6024	1.0141	3.1352	2.3624	3.3594	3.3594		3.2588
H9	1.8761	3.1837	2.2601	0.9674	4.0035	3.5023	3.5023	3.2588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.052	C1	C2	H6	109.909
C1	C2	H7	109.909	C1	N3	H8	111.862
C1	O4	H9	106.603	C2	C1	N3	129.303
C2	C1	O4	111.236	N3	C1	O4	119.461
H5	C2	H6	109.309	H5	C2	H7	109.309
H6	C2	H7	107.270

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

using model chemistry: B3LYP/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	0.179
2	C	-0.228
3	N	-0.292
4	O	-0.289
5	H	0.076
6	H	0.104
7	H	0.104
8	H	0.138
9	H	0.207

	x	y	z	Total
	1.101	-1.105	0.000	1.560
CHELPG
AIM
ESP

	x	y	z
x	5.874	0.129	0.000
y	0.129	6.530	0.000
z	0.000	0.000	4.019

<r²>	74.916
(<r²>)^1/2	8.655

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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