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	hartrees
Energy at 0K	-208.940028
Energy at 298.15K	-208.946270
HF Energy	-208.940028
Nuclear repulsion energy	120.716966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3491	22.37
2	A'	3409	3352	1.16
3	A'	3102	3051	11.38
4	A'	3000	2950	6.05
5	A'	1709	1680	195.54
6	A'	1467	1443	25.97
7	A'	1419	1396	59.89
8	A'	1362	1340	0.30
9	A'	1245	1224	89.85
10	A'	1091	1073	164.85
11	A'	988	972	30.18
12	A'	858	844	2.48
13	A'	535	526	39.02
14	A'	411	404	2.05
15	A"	3067	3017	6.10
16	A"	1453	1429	8.78
17	A"	1043	1026	9.57
18	A"	821	807	16.04
19	A"	637	627	142.15
20	A"	507	499	10.61
21	A"	115	113	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.949	-1.042	0.000
N3	0.244	1.391	0.000
O4	-1.297	-0.291	0.000
H5	1.996	-0.706	0.000
H6	0.773	-1.673	0.887
H7	0.773	-1.673	-0.887
H8	1.258	1.561	0.000
H9	-1.824	0.543	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5089	1.2835	1.3639	2.1645	2.1542	2.1542	1.9050	1.8695
C2	1.5089		2.5334	2.3685	1.0998	1.1033	1.1033	2.6217	3.1936
N3	1.2835	2.5334		2.2810	2.7329	3.2341	3.2341	1.0287	2.2347
O4	1.3639	2.3685	2.2810		3.3193	2.6426	2.6426	3.1559	0.9858
H5	2.1645	1.0998	2.7329	3.3193		1.7947	1.7947	2.3843	4.0187
H6	2.1542	1.1033	3.2341	2.6426	1.7947		1.7749	3.3893	3.5270
H7	2.1542	1.1033	3.2341	2.6426	1.7947	1.7749		3.3893	3.5270
H8	1.9050	2.6217	1.0287	3.1559	2.3843	3.3893	3.3893		3.2458
H9	1.8695	3.1936	2.2347	0.9858	4.0187	3.5270	3.5270	3.2458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.173	C1	C2	H6	110.141
C1	C2	H7	110.141	C1	N3	H8	110.468
C1	O4	H9	104.271	C2	C1	N3	130.080
C2	C1	O4	110.963	N3	C1	O4	118.957
H5	C2	H6	109.098	H5	C2	H7	109.098
H6	C2	H7	107.092

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

using model chemistry: PBEPBEultrafine/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	0.439
2	C	-0.546
3	N	-0.603
4	O	-0.541
5	H	0.172
6	H	0.196
7	H	0.196
8	H	0.285
9	H	0.402

	x	y	z	Total
	1.044	-0.966	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	5.319	0.200	0.000
y	0.200	5.825	0.000
z	0.000	0.000	2.960

<r²>	75.476
(<r²>)^1/2	8.688

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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