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	hartrees
Energy at 0K	-209.114000
Energy at 298.15K	-209.120370
HF Energy	-208.860142
Nuclear repulsion energy	121.875145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3777	57.70
2	A'	3552	3552	7.19
3	A'	3165	3165	9.72
4	A'	3067	3067	5.39
5	A'	1727	1727	234.33
6	A'	1499	1499	24.17
7	A'	1444	1444	58.13
8	A'	1396	1396	7.60
9	A'	1259	1259	87.16
10	A'	1104	1104	168.53
11	A'	1023	1023	53.47
12	A'	875	875	1.15
13	A'	552	552	38.95
14	A'	425	425	1.79
15	A"	3133	3133	4.78
16	A"	1490	1490	8.52
17	A"	1075	1075	4.79
18	A"	846	846	25.59
19	A"	627	627	115.45
20	A"	525	525	23.37
21	A"	132	132	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.924	-1.049	0.000
N3	0.275	1.369	0.000
O4	-1.295	-0.261	0.000
H5	1.962	-0.730	0.000
H6	0.735	-1.665	0.878
H7	0.735	-1.665	-0.878
H8	1.277	1.526	0.000
H9	-1.825	0.547	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4983	1.2684	1.3526	2.1423	2.1294	2.1294	1.8915	1.8716
C2	1.4983		2.5031	2.3543	1.0854	1.0888	1.0888	2.5989	3.1784
N3	1.2684	2.5031		2.2632	2.6925	3.1913	3.1913	1.0138	2.2552
O4	1.3526	2.3543	2.2632		3.2899	2.6191	2.6191	3.1317	0.9666
H5	2.1423	1.0854	2.6925	3.2899		1.7744	1.7744	2.3579	3.9960
H6	2.1294	1.0888	3.1913	2.6191	1.7744		1.7552	3.3535	3.4949
H7	2.1294	1.0888	3.1913	2.6191	1.7744	1.7552		3.3535	3.4949
H8	1.8915	2.5989	1.0138	3.1317	2.3579	3.3535	3.3535		3.2525
H9	1.8716	3.1784	2.2552	0.9666	3.9960	3.4949	3.4949	3.2525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.014	C1	C2	H6	109.774
C1	C2	H7	109.774	C1	N3	H8	111.464
C1	O4	H9	106.416	C2	C1	N3	129.379
C2	C1	O4	111.236	N3	C1	O4	119.385
H5	C2	H6	109.395	H5	C2	H7	109.395
H6	C2	H7	107.414

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.844
2	C	-0.251
3	N	-0.926
4	O	-0.594
5	H	0.154
6	H	0.163
7	H	0.163
8	H	0.186
9	H	0.261

	x	y	z	Total
	1.160	-1.150	0.000	1.634
CHELPG
AIM
ESP

	x	y	z
x	6.100	0.117	0.000
y	0.117	6.837	0.000
z	0.000	0.000	4.363

<r²>	74.990
(<r²>)^1/2	8.660

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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