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	hartrees
Energy at 0K	-206.210842
Energy at 298.15K	-206.216679
HF Energy	-206.210842
Nuclear repulsion energy	117.322370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3234	11.94
2	A'	3421	3126	0.30
3	A'	3381	3089	13.04
4	A'	3242	2962	0.07
5	A'	1721	1572	65.76
6	A'	1619	1479	26.22
7	A'	1532	1399	25.56
8	A'	1497	1367	2.39
9	A'	1331	1216	28.65
10	A'	1180	1078	86.94
11	A'	1043	952	11.01
12	A'	854	780	1.85
13	A'	470	429	25.32
14	A'	380	347	1.54
15	A"	3398	3105	0.01
16	A"	1615	1475	4.93
17	A"	1096	1001	6.79
18	A"	826	754	15.01
19	A"	694	634	90.57
20	A"	481	439	0.53
21	A"	57	52	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.125	0.000
C2	1.060	-1.000	0.000
N3	0.120	1.452	0.000
O4	-1.312	-0.399	0.000
H5	2.077	-0.565	0.000
H6	0.945	-1.641	0.897
H7	0.945	-1.641	-0.897
H8	1.183	1.643	0.000
H9	-1.853	0.490	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5457	1.3326	1.4130	2.1885	2.1942	2.1942	1.9251	1.8889
C2	1.5457		2.6261	2.4474	1.1058	1.1080	1.1080	2.6460	3.2724
N3	1.3326	2.6261		2.3406	2.8105	3.3242	3.3242	1.0805	2.1950
O4	1.4130	2.4474	2.3406		3.3933	2.7279	2.7279	3.2249	1.0410
H5	2.1885	1.1058	2.8105	3.3933		1.8004	1.8004	2.3823	4.0693
H6	2.1942	1.1080	3.3242	2.7279	1.8004		1.7930	3.4125	3.6298
H7	2.1942	1.1080	3.3242	2.7279	1.8004	1.7930		3.4125	3.6298
H8	1.9251	2.6460	1.0805	3.2249	2.3823	3.4125	3.4125		3.2481
H9	1.8889	3.2724	2.1950	1.0410	4.0693	3.6298	3.6298	3.2481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.155	C1	C2	H6	110.464
C1	C2	H7	110.464	C1	N3	H8	105.354
C1	O4	H9	99.539	C2	C1	N3	131.528
C2	C1	O4	111.542	N3	C1	O4	116.930
H5	C2	H6	108.839	H5	C2	H7	108.839
H6	C2	H7	108.024

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

using model chemistry: PBEPBE/STO-3G

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	0.135
2	C	-0.249
3	N	-0.333
4	O	-0.190
5	H	0.089
6	H	0.098
7	H	0.098
8	H	0.143
9	H	0.209

	x	y	z	Total
	0.811	-0.874	0.000	1.192
CHELPG
AIM
ESP

	x	y	z
x	3.454	0.255	0.000
y	0.255	3.520	0.000
z	0.000	0.000	1.218

<r²>	77.810
(<r²>)^1/2	8.821

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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