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	hartrees
Energy at 0K	-208.998375
Energy at 298.15K	-209.004716
HF Energy	-208.791055
Nuclear repulsion energy	121.292270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3580	49.05
2	A'	3513	3364	0.95
3	A'	3183	3049	11.00
4	A'	3075	2945	7.08
5	A'	1757	1683	200.83
6	A'	1478	1416	30.07
7	A'	1453	1391	56.43
8	A'	1380	1322	0.32
9	A'	1273	1220	92.69
10	A'	1120	1072	175.72
11	A'	1011	968	29.91
12	A'	882	845	1.43
13	A'	547	523	40.38
14	A'	419	401	1.70
15	A"	3153	3019	6.25
16	A"	1461	1399	7.86
17	A"	1064	1019	7.09
18	A"	846	811	19.20
19	A"	637	610	122.32
20	A"	521	499	16.64
21	A"	120	115	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.926	-1.053	0.000
N3	0.272	1.379	0.000
O4	-1.298	-0.265	0.000
H5	1.977	-0.737	0.000
H6	0.732	-1.676	0.886
H7	0.732	-1.676	-0.886
H8	1.287	1.517	0.000
H9	-1.811	0.562	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5044	1.2765	1.3571	2.1597	2.1428	2.1428	1.8900	1.8617
C2	1.5044		2.5188	2.3598	1.0970	1.1003	1.1003	2.5949	3.1787
N3	1.2765	2.5188		2.2733	2.7176	3.2145	3.2145	1.0234	2.2384
O4	1.3571	2.3598	2.2733		3.3086	2.6264	2.6264	3.1387	0.9731
H5	2.1597	1.0970	2.7176	3.3086		1.7934	1.7934	2.3573	4.0049
H6	2.1428	1.1003	3.2145	2.6264	1.7934		1.7714	3.3597	3.5020
H7	2.1428	1.1003	3.2145	2.6264	1.7934	1.7714		3.3597	3.5020
H8	1.8900	2.5949	1.0234	3.1387	2.3573	3.3597	3.3597		3.2418
H9	1.8617	3.1787	2.2384	0.9731	4.0049	3.5020	3.5020	3.2418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.275	C1	C2	H6	109.727
C1	C2	H7	109.727	C1	N3	H8	110.039
C1	O4	H9	104.860	C2	C1	N3	129.666
C2	C1	O4	111.009	N3	C1	O4	119.325
H5	C2	H6	109.407	H5	C2	H7	109.407
H6	C2	H7	107.207

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.018
2	C	0.009
3	N	-0.220
4	O	-0.197
5	H	0.032
6	H	0.059
7	H	0.059
8	H	0.083
9	H	0.157

	x	y	z	Total
	1.014	-0.929	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	5.220	0.183	0.000
y	0.183	5.687	0.000
z	0.000	0.000	3.086

<r²>	75.047
(<r²>)^1/2	8.663

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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