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	hartrees
Energy at 0K	-209.162927
Energy at 298.15K	-209.169288
HF Energy	-209.162927
Nuclear repulsion energy	122.293155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3663	51.26
2	A'	3571	3429	3.37
3	A'	3177	3051	12.55
4	A'	3075	2952	5.36
5	A'	1783	1712	240.32
6	A'	1486	1427	25.24
7	A'	1456	1398	75.61
8	A'	1383	1328	0.08
9	A'	1273	1222	107.11
10	A'	1111	1066	181.88
11	A'	1015	974	30.81
12	A'	888	853	2.23
13	A'	550	528	45.00
14	A'	419	402	1.81
15	A"	3147	3021	6.58
16	A"	1471	1412	10.08
17	A"	1068	1025	9.30
18	A"	850	816	21.87
19	A"	641	616	134.67
20	A"	523	502	19.99
21	A"	125	120	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.919	-1.047	0.000
N3	0.274	1.364	0.000
O4	-1.289	-0.259	0.000
H5	1.960	-0.735	0.000
H6	0.725	-1.663	0.878
H7	0.725	-1.663	-0.878
H8	1.276	1.516	0.000
H9	-1.806	0.555	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4946	1.2628	1.3465	2.1429	2.1256	2.1256	1.8823	1.8546
C2	1.4946		2.4963	2.3440	1.0867	1.0899	1.0899	2.5876	3.1606
N3	1.2628	2.4963		2.2530	2.6927	3.1844	3.1844	1.0132	2.2315
O4	1.3465	2.3440	2.2530		3.2832	2.6075	2.6075	3.1185	0.9641
H5	2.1429	1.0867	2.6927	3.2832		1.7766	1.7766	2.3525	3.9804
H6	2.1256	1.0899	3.1844	2.6075	1.7766		1.7561	3.3435	3.4780
H7	2.1256	1.0899	3.1844	2.6075	1.7766	1.7561		3.3435	3.4780
H8	1.8823	2.5876	1.0132	3.1185	2.3525	3.3435	3.3435		3.2276
H9	1.8546	3.1606	2.2315	0.9641	3.9804	3.4780	3.4780	3.2276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.253	C1	C2	H6	109.667
C1	C2	H7	109.667	C1	N3	H8	111.115
C1	O4	H9	105.570	C2	C1	N3	129.540
C2	C1	O4	111.079	N3	C1	O4	119.381
H5	C2	H6	109.415	H5	C2	H7	109.415
H6	C2	H7	107.340

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

using model chemistry: B1B95/6-311G**

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	0.217
2	C	-0.319
3	N	-0.424
4	O	-0.334
5	H	0.125
6	H	0.152
7	H	0.152
8	H	0.175
9	H	0.257

	x	y	z	Total
	1.116	-1.003	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	5.275	0.162	0.000
y	0.162	5.873	0.000
z	0.000	0.000	3.291

<r²>	74.089
(<r²>)^1/2	8.608

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

using model chemistry: B1B95/6-311G**

States and conformations

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