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	hartrees
Energy at 0K	-209.141784
Energy at 298.15K	-209.148028
HF Energy	-209.141784
Nuclear repulsion energy	121.702995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3624	58.55
2	A'	3551	3383	1.98
3	A'	3179	3029	9.56
4	A'	3067	2922	6.39
5	A'	1796	1711	241.36
6	A'	1479	1409	64.96
7	A'	1450	1381	39.46
8	A'	1372	1307	0.06
9	A'	1279	1219	97.73
10	A'	1130	1076	181.08
11	A'	1009	961	20.45
12	A'	890	847	2.17
13	A'	555	529	41.10
14	A'	427	406	2.07
15	A"	3153	3004	4.66
16	A"	1448	1380	9.11
17	A"	1060	1010	10.10
18	A"	849	808	19.65
19	A"	641	610	123.15
20	A"	526	501	20.72
21	A"	55	52	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.906	-1.066	0.000
N3	0.295	1.367	0.000
O4	-1.297	-0.239	0.000
H5	1.962	-0.768	0.000
H6	0.701	-1.684	0.886
H7	0.701	-1.684	-0.886
H8	1.309	1.492	0.000
H9	-1.802	0.589	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5022	1.2701	1.3493	2.1587	2.1392	2.1392	1.8878	1.8589
C2	1.5022		2.5088	2.3535	1.0967	1.0999	1.0999	2.5894	3.1737
N3	1.2701	2.5088		2.2622	2.7090	3.2036	3.2036	1.0216	2.2373
O4	1.3493	2.3535	2.2622		3.3018	2.6203	2.6203	3.1291	0.9696
H5	2.1587	1.0967	2.7090	3.3018		1.7929	1.7929	2.3526	4.0011
H6	2.1392	1.0999	3.2036	2.6203	1.7929		1.7718	3.3533	3.4952
H7	2.1392	1.0999	3.2036	2.6203	1.7929	1.7718		3.3533	3.4952
H8	1.8878	2.5894	1.0216	3.1291	2.3526	3.3533	3.3533		3.2399
H9	1.8589	3.1737	2.2373	0.9696	4.0011	3.4952	3.4952	3.2399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.368	C1	C2	H6	109.623
C1	C2	H7	109.623	C1	N3	H8	110.454
C1	O4	H9	105.404	C2	C1	N3	129.439
C2	C1	O4	111.139	N3	C1	O4	119.422
H5	C2	H6	109.411	H5	C2	H7	109.411
H6	C2	H7	107.314

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

using model chemistry: wB97X-D/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	0.012
2	C	-0.030
3	N	-0.240
4	O	-0.194
5	H	0.047
6	H	0.074
7	H	0.074
8	H	0.093
9	H	0.164

	x	y	z	Total
	0.990	-1.044	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	5.125	0.193	0.000
y	0.193	5.644	0.000
z	0.000	0.000	3.096

<r²>	74.472
(<r²>)^1/2	8.630

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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