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	hartrees
Energy at 0K	-209.162767
Energy at 298.15K	-209.169000
HF Energy	-209.162767
Nuclear repulsion energy	120.163317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	32.75
2	A'	3393	3393	3.72
3	A'	3067	3067	12.60
4	A'	2968	2968	8.61
5	A'	1651	1651	218.13
6	A'	1420	1420	23.58
7	A'	1368	1368	47.20
8	A'	1329	1329	1.15
9	A'	1219	1219	75.17
10	A'	1063	1063	153.31
11	A'	970	970	63.63
12	A'	832	832	1.51
13	A'	530	530	33.32
14	A'	409	409	2.06
15	A"	3028	3028	7.45
16	A"	1410	1410	7.84
17	A"	1020	1020	3.56
18	A"	811	811	23.78
19	A"	612	612	110.17
20	A"	510	510	12.67
21	A"	112	112	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.976	-1.026	0.000
N3	0.222	1.398	0.000
O4	-1.302	-0.316	0.000
H5	2.015	-0.661	0.000
H6	0.812	-1.661	0.890
H7	0.812	-1.661	-0.890
H8	1.231	1.598	0.000
H9	-1.863	0.490	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5144	1.2864	1.3768	2.1647	2.1590	2.1590	1.9150	1.8972
C2	1.5144		2.5393	2.3869	1.1008	1.1051	1.1051	2.6372	3.2190
N3	1.2864	2.5393		2.2937	2.7300	3.2398	3.2398	1.0281	2.2741
O4	1.3768	2.3869	2.2937		3.3348	2.6589	2.6589	3.1747	0.9817
H5	2.1647	1.1008	2.7300	3.3348		1.7997	1.7997	2.3914	4.0448
H6	2.1590	1.1051	3.2398	2.6589	1.7997		1.7799	3.4043	3.5457
H7	2.1590	1.1051	3.2398	2.6589	1.7997	1.7799		3.4043	3.5457
H8	1.9150	2.6372	1.0281	3.1747	2.3914	3.4043	3.4043		3.2860
H9	1.8972	3.2190	2.2741	0.9817	4.0448	3.5457	3.5457	3.2860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.743	C1	C2	H6	110.035
C1	C2	H7	110.035	C1	N3	H8	111.173
C1	O4	H9	105.888	C2	C1	N3	129.913
C2	C1	O4	111.207	N3	C1	O4	118.879
H5	C2	H6	109.341	H5	C2	H7	109.341
H6	C2	H7	107.274

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

using model chemistry: BLYP/daug-cc-pVDZ

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	-0.406
2	C	2.120
3	N	0.030
4	O	-1.098
5	H	-0.477
6	H	-0.229
7	H	-0.229
8	H	-0.168
9	H	0.458

	x	y	z	Total
	1.180	-1.110	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	6.885	0.039	0.000
y	0.039	7.545	0.000
z	0.000	0.000	4.816

<r²>	76.873
(<r²>)^1/2	8.768

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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