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	hartrees
Energy at 0K	-209.007515
Energy at 298.15K	-209.013761
HF Energy	-209.007515
Nuclear repulsion energy	121.020852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3597	28.64
2	A'	3433	3402	1.33
3	A'	3084	3056	12.07
4	A'	2984	2957	6.57
5	A'	1695	1679	202.13
6	A'	1435	1422	24.13
7	A'	1395	1383	56.40
8	A'	1333	1321	0.51
9	A'	1229	1218	100.26
10	A'	1066	1056	167.20
11	A'	974	965	37.34
12	A'	853	845	2.79
13	A'	533	528	40.94
14	A'	408	405	1.89
15	A"	3049	3022	6.80
16	A"	1421	1408	10.62
17	A"	1026	1017	7.14
18	A"	811	803	16.40
19	A"	629	623	130.78
20	A"	505	501	12.41
21	A"	114	113	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.951	-1.036	0.000
N3	0.241	1.387	0.000
O4	-1.295	-0.294	0.000
H5	1.995	-0.698	0.000
H6	0.773	-1.664	0.885
H7	0.773	-1.664	-0.885
H8	1.250	1.565	0.000
H9	-1.824	0.529	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5058	1.2781	1.3630	2.1607	2.1465	2.1465	1.9018	1.8664
C2	1.5058		2.5247	2.3651	1.0969	1.1006	1.1006	2.6177	3.1855
N3	1.2781	2.5247		2.2768	2.7251	3.2216	3.2216	1.0251	2.2355
O4	1.3630	2.3651	2.2768		3.3144	2.6335	2.6335	3.1516	0.9784
H5	2.1607	1.0969	2.7251	3.3144		1.7921	1.7921	2.3827	4.0110
H6	2.1465	1.1006	3.2216	2.6335	1.7921		1.7708	3.3825	3.5122
H7	2.1465	1.1006	3.2216	2.6335	1.7921	1.7708		3.3825	3.5122
H8	1.9018	2.6177	1.0251	3.1516	2.3827	3.3825	3.3825		3.2437
H9	1.8664	3.1855	2.2355	0.9784	4.0110	3.5122	3.5122	3.2437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.263	C1	C2	H6	109.907
C1	C2	H7	109.907	C1	N3	H8	110.849
C1	O4	H9	104.516	C2	C1	N3	129.978
C2	C1	O4	110.960	N3	C1	O4	119.063
H5	C2	H6	109.273	H5	C2	H7	109.273
H6	C2	H7	107.123

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

using model chemistry: PBEPBE/6-311G**

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	0.179
2	C	-0.317
3	N	-0.394
4	O	-0.297
5	H	0.124
6	H	0.149
7	H	0.149
8	H	0.168
9	H	0.240

	x	y	z	Total
	1.084	-0.947	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	5.680	0.099	0.000
y	0.099	6.188	0.000
z	0.000	0.000	3.398

<r²>	75.429
(<r²>)^1/2	8.685

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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