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	hartrees
Energy at 0K	-208.958265
Energy at 298.15K	-208.964483
HF Energy	-208.958265
Nuclear repulsion energy	120.688048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3548	27.49
2	A'	3392	3372	0.57
3	A'	3099	3081	8.87
4	A'	2985	2967	7.04
5	A'	1705	1696	192.58
6	A'	1414	1406	38.90
7	A'	1391	1383	40.18
8	A'	1313	1305	0.53
9	A'	1224	1217	92.08
10	A'	1074	1068	161.59
11	A'	961	956	23.95
12	A'	857	852	3.07
13	A'	526	523	39.73
14	A'	403	401	1.77
15	A"	3058	3040	4.77
16	A"	1391	1383	8.68
17	A"	1011	1006	7.25
18	A"	808	803	12.89
19	A"	630	627	115.02
20	A"	506	503	11.85
21	A"	109	108	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.947	-1.042	0.000
N3	0.247	1.391	0.000
O4	-1.298	-0.288	0.000
H5	2.000	-0.709	0.000
H6	0.764	-1.677	0.890
H7	0.764	-1.677	-0.890
H8	1.267	1.551	0.000
H9	-1.816	0.550	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5070	1.2841	1.3640	2.1692	2.1550	2.1550	1.9032	1.8641
C2	1.5070		2.5314	2.3680	1.1046	1.1089	1.1089	2.6123	3.1887
N3	1.2841	2.5314		2.2814	2.7357	3.2361	3.2361	1.0328	2.2281
O4	1.3640	2.3680	2.2814		3.3249	2.6407	2.6407	3.1561	0.9851
H5	2.1692	1.1046	2.7357	3.3249		1.8049	1.8049	2.3758	4.0187
H6	2.1550	1.1089	3.2361	2.6407	1.8049		1.7804	3.3860	3.5225
H7	2.1550	1.1089	3.2361	2.6407	1.8049	1.7804		3.3860	3.5225
H8	1.9032	2.6123	1.0328	3.1561	2.3758	3.3860	3.3860		3.2420
H9	1.8641	3.1887	2.2281	0.9851	4.0187	3.5225	3.5225	3.2420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.394	C1	C2	H6	110.006
C1	C2	H7	110.006	C1	N3	H8	109.983
C1	O4	H9	103.873	C2	C1	N3	130.005
C2	C1	O4	111.041	N3	C1	O4	118.954
H5	C2	H6	109.261	H5	C2	H7	109.261
H6	C2	H7	106.800

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

using model chemistry: PBEPBE/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	-0.007
3	N	-0.209
4	O	-0.156
5	H	0.037
6	H	0.063
7	H	0.063
8	H	0.078
9	H	0.147

	x	y	z	Total
	0.940	-0.928	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	5.556	0.101	0.000
y	0.101	5.970	0.000
z	0.000	0.000	3.177

<r²>	75.478
(<r²>)^1/2	8.688

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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