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	hartrees
Energy at 0K	-209.160524
Energy at 298.15K	-209.166785
HF Energy	-209.160524
Nuclear repulsion energy	121.267710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3599	33.98
2	A'	3452	3399	4.09
3	A'	3093	3046	13.30
4	A'	2996	2950	8.92
5	A'	1679	1653	228.76
6	A'	1454	1432	25.20
7	A'	1397	1375	48.77
8	A'	1356	1335	4.32
9	A'	1228	1210	80.50
10	A'	1072	1056	152.02
11	A'	989	973	68.93
12	A'	846	833	1.55
13	A'	539	530	35.02
14	A'	417	411	1.85
15	A"	3056	3009	7.54
16	A"	1444	1422	7.87
17	A"	1042	1027	3.97
18	A"	816	803	23.20
19	A"	613	604	104.92
20	A"	512	504	20.90
21	A"	110	108	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.949	-1.034	0.000
N3	0.249	1.380	0.000
O4	-1.297	-0.288	0.000
H5	1.985	-0.694	0.000
H6	0.773	-1.659	0.881
H7	0.773	-1.659	-0.881
H8	1.252	1.557	0.000
H9	-1.837	0.521	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5029	1.2734	1.3636	2.1493	2.1403	2.1403	1.8971	1.8776
C2	1.5029		2.5139	2.3669	1.0907	1.0947	1.0947	2.6090	3.1901
N3	1.2734	2.5139		2.2748	2.7043	3.2079	3.2079	1.0182	2.2558
O4	1.3636	2.3669	2.2748		3.3072	2.6351	2.6351	3.1469	0.9721
H5	2.1493	1.0907	2.7043	3.3072		1.7827	1.7827	2.3669	4.0097
H6	2.1403	1.0947	3.2079	2.6351	1.7827		1.7627	3.3691	3.5128
H7	2.1403	1.0947	3.2079	2.6351	1.7827	1.7627		3.3691	3.5128
H8	1.8971	2.6090	1.0182	3.1469	2.3669	3.3691	3.3691		3.2576
H9	1.8776	3.1901	2.2558	0.9721	4.0097	3.5128	3.5128	3.2576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.929	C1	C2	H6	109.968
C1	C2	H7	109.968	C1	N3	H8	111.269
C1	O4	H9	105.773	C2	C1	N3	129.589
C2	C1	O4	111.223	N3	C1	O4	119.188
H5	C2	H6	109.326	H5	C2	H7	109.326
H6	C2	H7	107.245

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

using model chemistry: B97D3/aug-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	0.455
2	C	-0.258
3	N	-0.560
4	O	-0.334
5	H	0.165
6	H	0.152
7	H	0.152
8	H	0.049
9	H	0.181

	x	y	z	Total
	1.103	-1.129	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	6.608	0.035	0.000
y	0.035	7.287	0.000
z	0.000	0.000	4.657

<r²>	75.461
(<r²>)^1/2	8.687

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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