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	hartrees
Energy at 0K	-206.786912
Energy at 298.15K	-206.793431
HF Energy	-206.786912
Nuclear repulsion energy	121.841504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3499	55.12
2	A'	3678	3320	4.26
3	A'	3303	2981	13.74
4	A'	3221	2907	4.20
5	A'	1913	1727	212.79
6	A'	1646	1485	35.81
7	A'	1578	1424	47.61
8	A'	1532	1383	43.05
9	A'	1344	1213	119.16
10	A'	1169	1055	140.59
11	A'	1099	992	160.76
12	A'	893	806	0.29
13	A'	580	524	48.01
14	A'	434	391	3.05
15	A"	3279	2960	5.53
16	A"	1643	1483	7.69
17	A"	1214	1096	25.95
18	A"	957	864	53.74
19	A"	670	605	172.54
20	A"	554	500	60.95
21	A"	137	124	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
C2	1.011	-0.968	0.000
N3	0.161	1.380	0.000
O4	-1.266	-0.375	0.000
H5	2.020	-0.582	0.000
H6	0.858	-1.589	0.874
H7	0.858	-1.589	-0.874
H8	1.112	1.713	0.000
H9	-1.916	0.342	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5023	1.2480	1.3681	2.1462	2.1209	2.1209	1.9244	1.9265
C2	1.5023		2.4976	2.3533	1.0803	1.0829	1.0829	2.6833	3.2073
N3	1.2480	2.4976		2.2628	2.7029	3.1725	3.1725	1.0076	2.3224
O4	1.3681	2.3533	2.2628		3.2927	2.5978	2.5978	3.1653	0.9682
H5	2.1462	1.0803	2.7029	3.2927		1.7687	1.7687	2.4680	4.0433
H6	2.1209	1.0829	3.1725	2.5978	1.7687		1.7485	3.4250	3.4912
H7	2.1209	1.0829	3.1725	2.5978	1.7687	1.7485		3.4250	3.4912
H8	1.9244	2.6833	1.0076	3.1653	2.4680	3.4250	3.4250		3.3244
H9	1.9265	3.2073	2.3224	0.9682	4.0433	3.4912	3.4912	3.3244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.354	C1	C2	H6	109.174
C1	C2	H7	109.174	C1	N3	H8	116.712
C1	O4	H9	109.918	C2	C1	N3	130.266
C2	C1	O4	110.053	N3	C1	O4	119.681
H5	C2	H6	109.694	H5	C2	H7	109.694
H6	C2	H7	107.673

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

using model chemistry: HF/3-21G*

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	0.689
2	C	-0.644
3	N	-0.749
4	O	-0.710
5	H	0.213
6	H	0.251
7	H	0.251
8	H	0.290
9	H	0.407

	x	y	z	Total
	1.619	-0.593	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	4.219	0.321	0.000
y	0.321	4.985	0.000
z	0.000	0.000	2.280

<r²>	74.797
(<r²>)^1/2	8.649

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

using model chemistry: HF/3-21G*

States and conformations

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