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	hartrees
Energy at 0K	-209.189390
Energy at 298.15K	-209.195755
HF Energy	-209.189390
Nuclear repulsion energy	122.412523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3633	56.17
2	A'	3568	3420	7.67
3	A'	3175	3044	9.53
4	A'	3074	2946	4.76
5	A'	1764	1690	259.10
6	A'	1483	1421	23.51
7	A'	1447	1387	77.13
8	A'	1384	1327	1.42
9	A'	1256	1204	92.36
10	A'	1106	1060	173.67
11	A'	1016	974	37.65
12	A'	886	849	1.59
13	A'	547	524	41.36
14	A'	418	401	1.67
15	A"	3141	3011	4.26
16	A"	1471	1410	8.64
17	A"	1067	1023	6.54
18	A"	849	814	25.38
19	A"	632	606	109.13
20	A"	527	505	26.01
21	A"	129	124	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.914	-1.048	0.000
N3	0.282	1.359	0.000
O4	-1.291	-0.251	0.000
H5	1.952	-0.735	0.000
H6	0.722	-1.664	0.876
H7	0.722	-1.664	-0.876
H8	1.282	1.509	0.000
H9	-1.812	0.560	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4911	1.2616	1.3460	2.1349	2.1225	2.1225	1.8835	1.8625
C2	1.4911		2.4891	2.3450	1.0841	1.0878	1.0878	2.5840	3.1655
N3	1.2616	2.4891		2.2512	2.6783	3.1779	3.1779	1.0112	2.2414
O4	1.3460	2.3450	2.2512		3.2790	2.6107	2.6107	3.1177	0.9641
H5	2.1349	1.0841	2.6783	3.2790		1.7731	1.7731	2.3419	3.9806
H6	2.1225	1.0878	3.1779	2.6107	1.7731		1.7524	3.3391	3.4835
H7	2.1225	1.0878	3.1779	2.6107	1.7731	1.7524		3.3391	3.4835
H8	1.8835	2.5840	1.0112	3.1177	2.3419	3.3391	3.3391		3.2365
H9	1.8625	3.1655	2.2414	0.9641	3.9806	3.4835	3.4835	3.2365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.006	C1	C2	H6	109.783
C1	C2	H7	109.783	C1	N3	H8	111.465
C1	O4	H9	106.285	C2	C1	N3	129.255
C2	C1	O4	111.393	N3	C1	O4	119.352
H5	C2	H6	109.442	H5	C2	H7	109.442
H6	C2	H7	107.309

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

using model chemistry: B1B95/aug-cc-pVTZ

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	0.449
2	C	-0.772
3	N	-0.600
4	O	-0.343
5	H	0.322
6	H	0.312
7	H	0.312
8	H	0.111
9	H	0.210

	x	y	z	Total
	1.100	-1.167	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	6.178	0.091	0.000
y	0.091	6.881	0.000
z	0.000	0.000	4.434

<r²>	74.214
(<r²>)^1/2	8.615

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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