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	hartrees
Energy at 0K	-209.016048
Energy at 298.15K	-209.022418
HF Energy	-209.016048
Nuclear repulsion energy	122.125651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3659	51.64
2	A'	3569	3424	3.65
3	A'	3171	3043	11.17
4	A'	3068	2943	4.93
5	A'	1781	1708	240.71
6	A'	1482	1422	28.16
7	A'	1457	1398	72.19
8	A'	1380	1324	0.36
9	A'	1277	1226	109.00
10	A'	1112	1067	182.23
11	A'	1015	974	28.19
12	A'	890	854	2.32
13	A'	554	532	44.34
14	A'	425	407	1.85
15	A"	3140	3012	5.66
16	A"	1466	1406	10.85
17	A"	1067	1023	9.67
18	A"	847	813	21.46
19	A"	642	616	135.02
20	A"	525	504	20.28
21	A"	125	120	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.914	-1.054	0.000
N3	0.282	1.365	0.000
O4	-1.291	-0.251	0.000
H5	1.959	-0.747	0.000
H6	0.716	-1.671	0.880
H7	0.716	-1.671	-0.880
H8	1.287	1.510	0.000
H9	-1.803	0.567	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4965	1.2651	1.3471	2.1474	2.1297	2.1297	1.8855	1.8549
C2	1.4965		2.4996	2.3464	1.0897	1.0930	1.0930	2.5904	3.1635
N3	1.2651	2.4996		2.2559	2.6970	3.1902	3.1902	1.0150	2.2325
O4	1.3471	2.3464	2.2559		3.2884	2.6112	2.6112	3.1224	0.9655
H5	2.1474	1.0897	2.6970	3.2884		1.7814	1.7814	2.3551	3.9853
H6	2.1297	1.0930	3.1902	2.6112	1.7814		1.7605	3.3490	3.4826
H7	2.1297	1.0930	3.1902	2.6112	1.7814	1.7605		3.3490	3.4826
H8	1.8855	2.5904	1.0150	3.1224	2.3551	3.3490	3.3490		3.2303
H9	1.8549	3.1635	2.2325	0.9655	3.9853	3.4826	3.4826	3.2303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.293	C1	C2	H6	109.677
C1	C2	H7	109.677	C1	N3	H8	111.095
C1	O4	H9	105.465	C2	C1	N3	129.486
C2	C1	O4	111.102	N3	C1	O4	119.412
H5	C2	H6	109.406	H5	C2	H7	109.406
H6	C2	H7	107.294

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

using model chemistry: PBE1PBE/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	0.222
2	C	-0.318
3	N	-0.432
4	O	-0.330
5	H	0.127
6	H	0.153
7	H	0.153
8	H	0.173
9	H	0.253

	x	y	z	Total
	1.100	-1.039	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	5.292	0.164	0.000
y	0.164	5.896	0.000
z	0.000	0.000	3.304

<r²>	74.283
(<r²>)^1/2	8.619

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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