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	hartrees
Energy at 0K	-209.213295
Energy at 298.15K	-209.219636
HF Energy	-209.213295
Nuclear repulsion energy	121.642614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3619	40.61
2	A'	3519	3396	1.47
3	A'	3148	3038	12.40
4	A'	3049	2943	6.04
5	A'	1751	1690	212.67
6	A'	1484	1432	24.82
7	A'	1445	1395	59.80
8	A'	1391	1342	1.06
9	A'	1267	1223	91.93
10	A'	1111	1072	168.86
11	A'	1015	979	36.77
12	A'	871	840	1.96
13	A'	551	532	37.34
14	A'	421	407	1.45
15	A"	3112	3003	7.01
16	A"	1472	1420	6.24
17	A"	1069	1032	8.34
18	A"	850	820	20.98
19	A"	637	614	115.94
20	A"	523	505	18.78
21	A"	123	118	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.134	0.000
C2	0.910	-1.065	0.000
N3	0.294	1.368	0.000
O4	-1.299	-0.244	0.000
H5	1.958	-0.762	0.000
H6	0.713	-1.684	0.880
H7	0.713	-1.684	-0.880
H8	1.302	1.508	0.000
H9	-1.813	0.577	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5049	1.2687	1.3529	2.1534	2.1422	2.1422	1.8924	1.8663
C2	1.5049		2.5095	2.3566	1.0907	1.0943	1.0943	2.6019	3.1796
N3	1.2687	2.5095		2.2664	2.7031	3.2041	3.2041	1.0172	2.2506
O4	1.3529	2.3566	2.2664		3.2980	2.6265	2.6265	3.1355	0.9686
H5	2.1534	1.0907	2.7031	3.2980		1.7816	1.7816	2.3629	4.0017
H6	2.1422	1.0943	3.2041	2.6265	1.7816		1.7608	3.3627	3.5027
H7	2.1422	1.0943	3.2041	2.6265	1.7816	1.7608		3.3627	3.5027
H8	1.8924	2.6019	1.0172	3.1355	2.3629	3.3627	3.3627		3.2506
H9	1.8663	3.1796	2.2506	0.9686	4.0017	3.5027	3.5027	3.2506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.117	C1	C2	H6	110.001
C1	C2	H7	110.001	C1	N3	H8	111.289
C1	O4	H9	105.825	C2	C1	N3	129.386
C2	C1	O4	110.992	N3	C1	O4	119.623
H5	C2	H6	109.251	H5	C2	H7	109.251
H6	C2	H7	107.130

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.387
2	C	-0.447
3	N	-0.515
4	O	-0.375
5	H	0.129
6	H	0.150
7	H	0.150
8	H	0.221
9	H	0.302

	x	y	z	Total
	0.921	-1.055	0.000	1.400
CHELPG
AIM
ESP

	x	y	z
x	5.324	0.195	0.000
y	0.195	5.765	0.000
z	0.000	0.000	3.302

<r²>	74.613
(<r²>)^1/2	8.638

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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