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	hartrees
Energy at 0K	-209.221107
Energy at 298.15K	-209.227485
HF Energy	-209.221107
Nuclear repulsion energy	122.179454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3629	53.24
2	A'	3572	3407	5.95
3	A'	3176	3030	9.93
4	A'	3075	2934	4.53
5	A'	1767	1686	252.95
6	A'	1488	1419	22.95
7	A'	1453	1386	74.70
8	A'	1392	1328	1.53
9	A'	1270	1212	100.55
10	A'	1104	1053	176.77
11	A'	1021	974	39.74
12	A'	886	845	1.72
13	A'	555	530	43.14
14	A'	429	410	2.05
15	A"	3146	3001	4.42
16	A"	1477	1409	10.78
17	A"	1075	1026	8.26
18	A"	851	812	27.23
19	A"	638	608	137.49
20	A"	530	506	23.91
21	A"	125	119	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.917	-1.050	0.000
N3	0.280	1.362	0.000
O4	-1.292	-0.253	0.000
H5	1.958	-0.738	0.000
H6	0.725	-1.667	0.879
H7	0.725	-1.667	-0.879
H8	1.281	1.517	0.000
H9	-1.814	0.560	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	1.2630	1.3480	2.1421	2.1288	2.1288	1.8876	1.8641
C2	1.4952		2.4953	2.3484	1.0874	1.0907	1.0907	2.5931	3.1701
N3	1.2630	2.4953		2.2543	2.6880	3.1858	3.1858	1.0130	2.2430
O4	1.3480	2.3484	2.2543		3.2862	2.6159	2.6159	3.1235	0.9658
H5	2.1421	1.0874	2.6880	3.2862		1.7766	1.7766	2.3539	3.9891
H6	2.1288	1.0907	3.1858	2.6159	1.7766		1.7579	3.3497	3.4900
H7	2.1288	1.0907	3.1858	2.6159	1.7766	1.7579		3.3497	3.4900
H8	1.8876	2.5931	1.0130	3.1235	2.3539	3.3497	3.3497		3.2402
H9	1.8641	3.1701	2.2430	0.9658	3.9891	3.4900	3.4900	3.2402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.095	C1	C2	H6	109.832
C1	C2	H7	109.832	C1	N3	H8	111.593
C1	O4	H9	106.170	C2	C1	N3	129.370
C2	C1	O4	111.267	N3	C1	O4	119.363
H5	C2	H6	109.308	H5	C2	H7	109.308
H6	C2	H7	107.387

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

using model chemistry: mPW1PW91/TZVP

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	0.074
2	C	-0.365
3	N	-0.312
4	O	-0.285
5	H	0.120
6	H	0.146
7	H	0.146
8	H	0.181
9	H	0.294

	x	y	z	Total
	1.214	-1.104	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	5.475	0.232	0.000
y	0.232	6.280	0.000
z	0.000	0.000	3.731

<r²>	74.417
(<r²>)^1/2	8.627

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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