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	hartrees
Energy at 0K	-209.028085
Energy at 298.15K	-209.034454
HF Energy	-209.028085
Nuclear repulsion energy	121.080004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3501	28.85
2	A'	3542	3378	4.96
3	A'	3202	3054	11.69
4	A'	3093	2950	4.63
5	A'	1774	1692	193.15
6	A'	1528	1458	29.75
7	A'	1473	1405	64.86
8	A'	1432	1366	4.43
9	A'	1249	1191	111.77
10	A'	1089	1038	160.07
11	A'	1032	984	90.23
12	A'	890	849	1.40
13	A'	545	520	47.74
14	A'	419	400	3.35
15	A"	3175	3028	5.09
16	A"	1518	1447	11.56
17	A"	1111	1060	15.91
18	A"	868	828	41.34
19	A"	659	629	200.03
20	A"	535	510	22.42
21	A"	123	117	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.033	-0.948	0.000
N3	0.126	1.398	0.000
O4	-1.265	-0.405	0.000
H5	2.038	-0.528	0.000
H6	0.909	-1.583	0.879
H7	0.909	-1.583	-0.879
H8	1.087	1.735	0.000
H9	-1.914	0.326	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4925	1.2746	1.3727	2.1417	2.1284	2.1284	1.9391	1.9237
C2	1.4925		2.5144	2.3612	1.0890	1.0919	1.0919	2.6828	3.2104
N3	1.2746	2.5144		2.2768	2.7135	3.2043	3.2043	1.0183	2.3047
O4	1.3727	2.3612	2.2768		3.3052	2.6238	2.6238	3.1795	0.9772
H5	2.1417	1.0890	2.7135	3.3052		1.7781	1.7781	2.4544	4.0432
H6	2.1284	1.0919	3.2043	2.6238	1.7781		1.7585	3.4367	3.5188
H7	2.1284	1.0919	3.2043	2.6238	1.7781	1.7585		3.4367	3.5188
H8	1.9391	2.6828	1.0183	3.1795	2.4544	3.4367	3.4367		3.3154
H9	1.9237	3.2104	2.3047	0.9772	4.0432	3.5188	3.5188	3.3154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.161	C1	C2	H6	109.921
C1	C2	H7	109.921	C1	N3	H8	115.029
C1	O4	H9	108.731	C2	C1	N3	130.480
C2	C1	O4	110.927	N3	C1	O4	118.593
H5	C2	H6	109.239	H5	C2	H7	109.239
H6	C2	H7	107.273

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

using model chemistry: B1B95/6-31G

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	0.357
2	C	-0.483
3	N	-0.529
4	O	-0.584
5	H	0.165
6	H	0.201
7	H	0.201
8	H	0.275
9	H	0.397

	x	y	z	Total
	1.584	-0.606	0.000	1.696
CHELPG
AIM
ESP

	x	y	z
x	4.915	0.266	0.000
y	0.266	5.654	0.000
z	0.000	0.000	2.642

<r²>	75.302
(<r²>)^1/2	8.678

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

using model chemistry: B1B95/6-31G

States and conformations

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