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	hartrees
Energy at 0K	-209.164015
Energy at 298.15K	-209.170269
HF Energy	-209.164015
Nuclear repulsion energy	121.677533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	59.88
2	A'	3574	3574	7.53
3	A'	3172	3172	11.00
4	A'	3064	3064	6.02
5	A'	1766	1766	266.23
6	A'	1469	1469	39.00
7	A'	1443	1443	62.39
8	A'	1372	1372	0.15
9	A'	1273	1273	87.85
10	A'	1124	1124	180.33
11	A'	1014	1014	29.22
12	A'	885	885	1.02
13	A'	557	557	38.73
14	A'	429	429	2.43
15	A"	3145	3145	5.50
16	A"	1450	1450	9.27
17	A"	1057	1057	6.54
18	A"	845	845	25.68
19	A"	630	630	114.99
20	A"	529	529	22.24
21	A"	57	57	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.914	-1.061	0.000
N3	0.290	1.367	0.000
O4	-1.299	-0.245	0.000
H5	1.962	-0.748	0.000
H6	0.716	-1.678	0.885
H7	0.716	-1.678	-0.885
H8	1.298	1.507	0.000
H9	-1.817	0.571	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5009	1.2714	1.3514	2.1498	2.1362	2.1362	1.8923	1.8696
C2	1.5009		2.5073	2.3583	1.0939	1.0973	1.0973	2.5962	3.1811
N3	1.2714	2.5073		2.2632	2.6970	3.2000	3.2000	1.0174	2.2523
O4	1.3514	2.3583	2.2632		3.2996	2.6259	2.6259	3.1318	0.9661
H5	2.1498	1.0939	2.6970	3.2996		1.7895	1.7895	2.3511	4.0027
H6	2.1362	1.0973	3.2000	2.6259	1.7895		1.7708	3.3565	3.5006
H7	2.1362	1.0973	3.2000	2.6259	1.7895	1.7708		3.3565	3.5006
H8	1.8923	2.5962	1.0174	3.1318	2.3511	3.3565	3.3565		3.2521
H9	1.8696	3.1811	2.2523	0.9661	4.0027	3.5006	3.5006	3.2521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.915	C1	C2	H6	109.630
C1	C2	H7	109.630	C1	N3	H8	111.055
C1	O4	H9	106.362	C2	C1	N3	129.303
C2	C1	O4	111.439	N3	C1	O4	119.258
H5	C2	H6	109.508	H5	C2	H7	109.508
H6	C2	H7	107.585

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	-0.302
2	C	1.374
3	N	-0.013
4	O	-1.130
5	H	-0.252
6	H	-0.029
7	H	-0.029
8	H	-0.075
9	H	0.456

	x	y	z	Total
	1.116	-1.256	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	6.218	0.120	0.000
y	0.120	6.962	0.000
z	0.000	0.000	4.547

<r²>	74.994
(<r²>)^1/2	8.660

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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