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	hartrees
Energy at 0K	-208.991934
Energy at 298.15K	-208.998295
HF Energy	-208.785270
Nuclear repulsion energy	121.506133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3786	44.44
2	A'	3562	3562	1.02
3	A'	3201	3201	12.40
4	A'	3099	3099	5.63
5	A'	1762	1762	201.88
6	A'	1522	1522	22.43
7	A'	1473	1473	65.26
8	A'	1416	1416	4.34
9	A'	1278	1278	93.57
10	A'	1124	1124	174.67
11	A'	1032	1032	40.19
12	A'	884	884	1.10
13	A'	552	552	40.95
14	A'	425	425	1.87
15	A"	3175	3175	7.01
16	A"	1510	1510	6.87
17	A"	1087	1087	8.18
18	A"	856	856	22.90
19	A"	639	639	147.52
20	A"	522	522	15.30
21	A"	126	126	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.941	-1.040	0.000
N3	0.252	1.381	0.000
O4	-1.292	-0.284	0.000
H5	1.978	-0.709	0.000
H6	0.759	-1.659	0.880
H7	0.759	-1.659	-0.880
H8	1.255	1.546	0.000
H9	-1.824	0.527	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5030	1.2743	1.3572	2.1495	2.1350	2.1350	1.8907	1.8662
C2	1.5030		2.5174	2.3570	1.0883	1.0910	1.0910	2.6050	3.1779
N3	1.2743	2.5174		2.2708	2.7113	3.2054	3.2054	1.0169	2.2446
O4	1.3572	2.3570	2.2708		3.2971	2.6209	2.6209	3.1365	0.9702
H5	2.1495	1.0883	2.7113	3.2971		1.7779	1.7779	2.3686	3.9978
H6	2.1350	1.0910	3.2054	2.6209	1.7779		1.7594	3.3605	3.4962
H7	2.1350	1.0910	3.2054	2.6209	1.7779	1.7594		3.3605	3.4962
H8	1.8907	2.6050	1.0169	3.1365	2.3686	3.3605	3.3605		3.2435
H9	1.8662	3.1779	2.2446	0.9702	3.9978	3.4962	3.4962	3.2435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.086	C1	C2	H6	109.763
C1	C2	H7	109.763	C1	N3	H8	110.721
C1	O4	H9	105.399	C2	C1	N3	129.850
C2	C1	O4	110.888	N3	C1	O4	119.262
H5	C2	H6	109.339	H5	C2	H7	109.339
H6	C2	H7	107.477

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

using model chemistry: B2PLYP/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	0.468
2	C	-0.368
3	N	-0.567
4	O	-0.508
5	H	0.119
6	H	0.146
7	H	0.146
8	H	0.232
9	H	0.331

	x	y	z	Total
	1.120	-0.952	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	5.051	0.266	0.000
y	0.266	5.594	0.000
z	0.000	0.000	2.921

<r²>	74.847
(<r²>)^1/2	8.651

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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