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	hartrees
Energy at 0K	-208.188847
Energy at 298.15K	-208.195121
HF Energy	-208.188847
Nuclear repulsion energy	122.488880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3625	50.62
2	A'	3464	3464	10.78
3	A'	3091	3091	3.14
4	A'	2981	2981	1.73
5	A'	1730	1730	241.07
6	A'	1420	1420	53.23
7	A'	1396	1396	55.82
8	A'	1315	1315	4.11
9	A'	1207	1207	106.05
10	A'	1055	1055	165.00
11	A'	970	970	17.85
12	A'	884	884	4.24
13	A'	537	537	45.60
14	A'	411	411	1.98
15	A"	3050	3050	0.42
16	A"	1391	1391	12.44
17	A"	1014	1014	8.74
18	A"	808	808	16.80
19	A"	641	641	125.17
20	A"	515	515	14.20
21	A"	120	120	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.123	0.000
C2	0.913	-1.039	0.000
N3	0.273	1.358	0.000
O4	-1.284	-0.257	0.000
H5	1.961	-0.724	0.000
H6	0.722	-1.667	0.882
H7	0.722	-1.667	-0.882
H8	1.281	1.531	0.000
H9	-1.801	0.575	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4784	1.2646	1.3394	2.1365	2.1222	2.1222	1.9031	1.8565
C2	1.4784		2.4817	2.3322	1.0948	1.0991	1.0991	2.5962	3.1577
N3	1.2646	2.4817		2.2438	2.6808	3.1830	3.1830	1.0231	2.2164
O4	1.3394	2.3322	2.2438		3.2788	2.6053	2.6053	3.1271	0.9799
H5	2.1365	1.0948	2.6808	3.2788		1.7900	1.7900	2.3548	3.9800
H6	2.1222	1.0991	3.1830	2.6053	1.7900		1.7635	3.3639	3.4881
H7	2.1222	1.0991	3.1830	2.6053	1.7900	1.7635		3.3639	3.4881
H8	1.9031	2.5962	1.0231	3.1271	2.3548	3.3639	3.3639		3.2266
H9	1.8565	3.1577	2.2164	0.9799	3.9800	3.4881	3.4881	3.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.387	C1	C2	H6	109.971
C1	C2	H7	109.971	C1	N3	H8	112.155
C1	O4	H9	105.291	C2	C1	N3	129.403
C2	C1	O4	111.619	N3	C1	O4	118.977
H5	C2	H6	109.353	H5	C2	H7	109.353
H6	C2	H7	106.688

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

using model chemistry: SVWN/6-311+G(3df,2p)

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	0.754
2	C	-0.323
3	N	-0.900
4	O	-0.533
5	H	0.172
6	H	0.187
7	H	0.187
8	H	0.192
9	H	0.265

	x	y	z	Total
	1.129	-1.179	0.000	1.632
CHELPG
AIM
ESP

	x	y	z
x	6.442	0.045	0.000
y	0.045	7.143	0.000
z	0.000	0.000	4.513

<r²>	74.173
(<r²>)^1/2	8.612

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

using model chemistry: SVWN/6-311+G(3df,2p)

States and conformations

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