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	hartrees
Energy at 0K	-207.953196
Energy at 298.15K	-207.959480
HF Energy	-207.953196
Nuclear repulsion energy	120.601421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3376	14.59
2	A'	3419	3286	1.58
3	A'	3171	3048	9.74
4	A'	3074	2955	3.33
5	A'	1747	1679	141.78
6	A'	1534	1475	36.10
7	A'	1453	1397	62.31
8	A'	1429	1373	5.24
9	A'	1238	1190	107.81
10	A'	1081	1039	146.50
11	A'	1010	970	104.85
12	A'	851	818	1.29
13	A'	537	516	42.78
14	A'	402	386	3.16
15	A"	3139	3017	4.41
16	A"	1531	1472	10.56
17	A"	1108	1065	16.92
18	A"	851	818	33.27
19	A"	657	632	167.84
20	A"	525	504	24.35
21	A"	100	96	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.138	0.000
C2	1.038	-0.953	0.000
N3	0.122	1.403	0.000
O4	-1.265	-0.414	0.000
H5	2.048	-0.536	0.000
H6	0.902	-1.586	0.884
H7	0.902	-1.586	-0.884
H8	1.094	1.740	0.000
H9	-1.905	0.349	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5059	1.2714	1.3805	2.1561	2.1367	2.1367	1.9400	1.9163
C2	1.5059		2.5282	2.3659	1.0923	1.0956	1.0956	2.6938	3.2181
N3	1.2714	2.5282		2.2865	2.7336	3.2133	3.2133	1.0283	2.2844
O4	1.3805	2.3659	2.2865		3.3157	2.6173	2.6173	3.1947	0.9955
H5	2.1561	1.0923	2.7336	3.3157		1.7881	1.7881	2.4686	4.0506
H6	2.1367	1.0956	3.2133	2.6173	1.7881		1.7672	3.4471	3.5214
H7	2.1367	1.0956	3.2133	2.6173	1.7881	1.7672		3.4471	3.5214
H8	1.9400	2.6938	1.0283	3.1947	2.4686	3.4471	3.4471		3.3052
H9	1.9163	3.2181	2.2844	0.9955	4.0506	3.5214	3.5214	3.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.169	C1	C2	H6	109.421
C1	C2	H7	109.421	C1	N3	H8	114.629
C1	O4	H9	106.384	C2	C1	N3	130.907
C2	C1	O4	110.025	N3	C1	O4	119.067
H5	C2	H6	109.623	H5	C2	H7	109.623
H6	C2	H7	107.508

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

using model chemistry: B3PW91/3-21G

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	0.514
2	C	-0.668
3	N	-0.645
4	O	-0.569
5	H	0.218
6	H	0.253
7	H	0.253
8	H	0.270
9	H	0.374

	x	y	z	Total
	1.363	-0.519	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	4.730	0.245	0.000
y	0.245	5.229	0.000
z	0.000	0.000	2.381

<r²>	75.507
(<r²>)^1/2	8.689

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

using model chemistry: B3PW91/3-21G

States and conformations

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