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	hartrees
Energy at 0K	-209.217446
Energy at 298.15K	-209.223752
HF Energy	-209.217446
Nuclear repulsion energy	121.205880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3576	41.43
2	A'	3516	3384	3.02
3	A'	3159	3041	14.38
4	A'	3059	2945	8.48
5	A'	1731	1666	250.62
6	A'	1502	1446	23.93
7	A'	1439	1385	56.63
8	A'	1390	1338	12.71
9	A'	1247	1201	79.63
10	A'	1098	1057	170.28
11	A'	1015	977	55.24
12	A'	868	835	1.36
13	A'	536	516	43.89
14	A'	411	396	1.84
15	A"	3129	3012	6.99
16	A"	1493	1437	8.95
17	A"	1066	1026	4.06
18	A"	837	805	28.61
19	A"	627	603	142.12
20	A"	519	500	18.33
21	A"	125	121	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.956	-1.032	0.000
N3	0.235	1.386	0.000
O4	-1.291	-0.297	0.000
H5	1.990	-0.686	0.000
H6	0.781	-1.655	0.883
H7	0.781	-1.655	-0.883
H8	1.238	1.573	0.000
H9	-1.843	0.507	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5053	1.2770	1.3603	2.1517	2.1399	2.1399	1.9005	1.8809
C2	1.5053		2.5230	2.3644	1.0910	1.0942	1.0942	2.6202	3.1939
N3	1.2770	2.5230		2.2720	2.7156	3.2132	3.2132	1.0199	2.2566
O4	1.3603	2.3644	2.2720		3.3049	2.6308	2.6308	3.1453	0.9747
H5	2.1517	1.0910	2.7156	3.3049		1.7830	1.7830	2.3811	4.0148
H6	2.1399	1.0942	3.2132	2.6308	1.7830		1.7653	3.3773	3.5129
H7	2.1399	1.0942	3.2132	2.6308	1.7830	1.7653		3.3773	3.5129
H8	1.9005	2.6202	1.0199	3.1453	2.3811	3.3773	3.3773		3.2601
H9	1.8809	3.1939	2.2566	0.9747	4.0148	3.5129	3.5129	3.2601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.934	C1	C2	H6	109.799
C1	C2	H7	109.799	C1	N3	H8	111.182
C1	O4	H9	106.147	C2	C1	N3	129.962
C2	C1	O4	111.096	N3	C1	O4	118.941
H5	C2	H6	109.353	H5	C2	H7	109.353
H6	C2	H7	107.532

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

using model chemistry: TPSSh/6-31+G**

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	0.175
2	C	-0.425
3	N	-0.499
4	O	-0.408
5	H	0.159
6	H	0.190
7	H	0.190
8	H	0.255
9	H	0.363

	x	y	z	Total
	1.317	-1.120	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	5.757	0.185	0.000
y	0.185	6.716	0.000
z	0.000	0.000	3.980

<r²>	75.549
(<r²>)^1/2	8.692

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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