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	hartrees
Energy at 0K	-209.195180
Energy at 298.15K	-209.201571
HF Energy	-209.195180
Nuclear repulsion energy	122.146880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3653	73.42
2	A'	3561	3403	13.25
3	A'	3177	3036	6.45
4	A'	3072	2936	2.63
5	A'	1780	1701	273.84
6	A'	1488	1422	21.92
7	A'	1451	1387	79.99
8	A'	1388	1326	2.00
9	A'	1265	1209	102.33
10	A'	1105	1056	172.95
11	A'	1025	980	37.10
12	A'	892	853	0.99
13	A'	561	536	39.21
14	A'	432	413	1.82
15	A"	3139	3000	2.20
16	A"	1476	1411	8.31
17	A"	1075	1028	7.37
18	A"	852	814	28.21
19	A"	624	597	102.75
20	A"	527	504	38.42
21	A"	130	124	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.917	-1.051	0.000
N3	0.284	1.362	0.000
O4	-1.293	-0.253	0.000
H5	1.957	-0.737	0.000
H6	0.718	-1.663	0.878
H7	0.718	-1.663	-0.878
H8	1.287	1.510	0.000
H9	-1.826	0.553	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4971	1.2617	1.3497	2.1416	2.1241	2.1241	1.8852	1.8738
C2	1.4971		2.4941	2.3501	1.0857	1.0893	1.0893	2.5873	3.1776
N3	1.2617	2.4941		2.2577	2.6841	3.1797	3.1797	1.0135	2.2602
O4	1.3497	2.3501	2.2577		3.2862	2.6087	2.6087	3.1253	0.9661
H5	2.1416	1.0857	2.6841	3.2862		1.7786	1.7786	2.3453	3.9969
H6	2.1241	1.0893	3.1797	2.6087	1.7786		1.7568	3.3415	3.4863
H7	2.1241	1.0893	3.1797	2.6087	1.7786	1.7568		3.3415	3.4863
H8	1.8852	2.5873	1.0135	3.1253	2.3453	3.3415	3.3415		3.2570
H9	1.8738	3.1776	2.2602	0.9661	3.9969	3.4863	3.4863	3.2570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.019	C1	C2	H6	109.411
C1	C2	H7	109.411	C1	N3	H8	111.440
C1	O4	H9	106.857	C2	C1	N3	129.192
C2	C1	O4	111.178	N3	C1	O4	119.630
H5	C2	H6	109.719	H5	C2	H7	109.719
H6	C2	H7	107.490

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	0.636
2	C	-0.706
3	N	-0.675
4	O	-0.466
5	H	0.222
6	H	0.294
7	H	0.294
8	H	0.126
9	H	0.276

	x	y	z	Total
	1.135	-1.152	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	6.047	0.115	0.000
y	0.115	6.756	0.000
z	0.000	0.000	4.381

<r²>	74.570
(<r²>)^1/2	8.635

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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