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	hartrees
Energy at 0K	-209.196239
Energy at 298.15K	-209.202601
HF Energy	-209.196239
Nuclear repulsion energy	121.950370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3634	49.18
2	A'	3544	3418	5.34
3	A'	3158	3045	10.42
4	A'	3058	2949	5.00
5	A'	1750	1687	246.68
6	A'	1480	1427	23.16
7	A'	1441	1389	70.50
8	A'	1384	1335	1.83
9	A'	1261	1216	98.75
10	A'	1095	1056	173.49
11	A'	1014	978	44.52
12	A'	877	846	1.77
13	A'	552	532	42.40
14	A'	427	412	2.06
15	A"	3127	3015	4.78
16	A"	1470	1418	10.66
17	A"	1069	1031	7.76
18	A"	845	814	26.77
19	A"	635	612	137.52
20	A"	528	509	22.50
21	A"	125	121	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.923	-1.048	0.000
N3	0.274	1.366	0.000
O4	-1.294	-0.260	0.000
H5	1.965	-0.730	0.000
H6	0.736	-1.667	0.880
H7	0.736	-1.667	-0.880
H8	1.276	1.527	0.000
H9	-1.819	0.553	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4974	1.2653	1.3513	2.1450	2.1325	2.1325	1.8914	1.8677
C2	1.4974		2.5001	2.3527	1.0888	1.0921	1.0921	2.5992	3.1758
N3	1.2653	2.5001		2.2586	2.6933	3.1918	3.1918	1.0149	2.2457
O4	1.3513	2.3527	2.2586		3.2919	2.6213	2.6213	3.1298	0.9682
H5	2.1450	1.0888	2.6933	3.2919		1.7784	1.7784	2.3600	3.9957
H6	2.1325	1.0921	3.1918	2.6213	1.7784		1.7599	3.3569	3.4972
H7	2.1325	1.0921	3.1918	2.6213	1.7784	1.7599		3.3569	3.4972
H8	1.8914	2.5992	1.0149	3.1298	2.3600	3.3569	3.3569		3.2450
H9	1.8677	3.1758	2.2457	0.9682	3.9957	3.4972	3.4972	3.2450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.092	C1	C2	H6	109.889
C1	C2	H7	109.889	C1	N3	H8	111.619
C1	O4	H9	106.086	C2	C1	N3	129.437
C2	C1	O4	111.254	N3	C1	O4	119.310
H5	C2	H6	109.263	H5	C2	H7	109.263
H6	C2	H7	107.364

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

using model chemistry: B3PW91/TZVP

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	0.084
2	C	-0.376
3	N	-0.318
4	O	-0.286
5	H	0.123
6	H	0.149
7	H	0.149
8	H	0.182
9	H	0.294

	x	y	z	Total
	1.220	-1.092	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	5.541	0.226	0.000
y	0.226	6.344	0.000
z	0.000	0.000	3.763

<r²>	74.653
(<r²>)^1/2	8.640

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

using model chemistry: B3PW91/TZVP

States and conformations

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