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	hartrees
Energy at 0K	-208.016673
Energy at 298.15K	-208.023260
HF Energy	-208.016673
Nuclear repulsion energy	122.967241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4129	3751	95.18
2	A'	3778	3432	7.06
3	A'	3275	2975	22.40
4	A'	3187	2895	8.73
5	A'	1916	1740	335.12
6	A'	1602	1456	25.63
7	A'	1573	1429	82.41
8	A'	1505	1367	7.33
9	A'	1386	1259	108.04
10	A'	1208	1098	204.52
11	A'	1109	1008	44.05
12	A'	933	847	0.61
13	A'	599	544	45.58
14	A'	457	415	1.77
15	A"	3251	2953	14.47
16	A"	1590	1445	7.76
17	A"	1170	1063	11.23
18	A"	930	845	34.29
19	A"	666	605	129.48
20	A"	555	504	50.57
21	A"	147	133	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	0.878	-1.080	0.000
N3	0.330	1.341	0.000
O4	-1.293	-0.201	0.000
H5	1.925	-0.809	0.000
H6	0.659	-1.681	0.876
H7	0.659	-1.681	-0.876
H8	1.323	1.455	0.000
H9	-1.800	0.596	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5006	1.2484	1.3362	2.1446	2.1229	2.1229	1.8678	1.8576
C2	1.5006		2.4824	2.3420	1.0818	1.0844	1.0844	2.5740	3.1593
N3	1.2484	2.4824		2.2384	2.6768	3.1637	3.1637	1.0002	2.2562
O4	1.3362	2.3420	2.2384		3.2747	2.6015	2.6015	3.0963	0.9449
H5	2.1446	1.0818	2.6768	3.2747		1.7694	1.7694	2.3421	3.9810
H6	2.1229	1.0844	3.1637	2.6015	1.7694		1.7514	3.3232	3.4641
H7	2.1229	1.0844	3.1637	2.6015	1.7694	1.7514		3.3232	3.4641
H8	1.8678	2.5740	1.0002	3.0963	2.3421	3.3232	3.3232		3.2393
H9	1.8576	3.1593	2.2562	0.9449	3.9810	3.4641	3.4641	3.2393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.261	C1	C2	H6	109.358
C1	C2	H7	109.358	C1	N3	H8	111.861
C1	O4	H9	107.816	C2	C1	N3	128.880
C2	C1	O4	111.157	N3	C1	O4	119.964
H5	C2	H6	109.540	H5	C2	H7	109.540
H6	C2	H7	107.713

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

using model chemistry: HF/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	0.341
2	C	-0.213
3	N	-0.492
4	O	-0.418
5	H	0.099
6	H	0.123
7	H	0.123
8	H	0.168
9	H	0.270

	x	y	z	Total
	1.164	-1.208	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	4.758	0.271	0.000
y	0.271	5.507	0.000
z	0.000	0.000	3.171

<r²>	73.779
(<r²>)^1/2	8.589

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

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

States and conformations

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