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	hartrees
Energy at 0K	-209.145747
Energy at 298.15K	-209.152111
HF Energy	-208.865712
Nuclear repulsion energy	121.935249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3754	56.94
2	A'	3546	3546	7.19
3	A'	3165	3165	9.52
4	A'	3072	3072	5.38
5	A'	1728	1728	232.64
6	A'	1500	1500	23.94
7	A'	1446	1446	58.93
8	A'	1398	1398	7.26
9	A'	1259	1259	84.46
10	A'	1106	1106	166.53
11	A'	1025	1025	57.90
12	A'	877	877	1.08
13	A'	551	551	38.45
14	A'	426	426	1.71
15	A"	3134	3134	4.58
16	A"	1491	1491	8.27
17	A"	1080	1080	4.67
18	A"	849	849	26.93
19	A"	629	629	108.54
20	A"	528	528	25.26
21	A"	133	133	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.933	-1.039	0.000
N3	0.263	1.371	0.000
O4	-1.292	-0.273	0.000
H5	1.966	-0.711	0.000
H6	0.748	-1.656	0.877
H7	0.748	-1.656	-0.877
H8	1.262	1.537	0.000
H9	-1.828	0.532	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4962	1.2675	1.3537	2.1390	2.1265	2.1265	1.8895	1.8715
C2	1.4962		2.5010	2.3527	1.0848	1.0881	1.0881	2.5969	3.1763
N3	1.2675	2.5010		2.2630	2.6895	3.1883	3.1883	1.0128	2.2532
O4	1.3537	2.3527	2.2630		3.2877	2.6162	2.6162	3.1306	0.9671
H5	2.1390	1.0848	2.6895	3.2877		1.7739	1.7739	2.3553	3.9928
H6	2.1265	1.0881	3.1883	2.6162	1.7739		1.7547	3.3507	3.4919
H7	2.1265	1.0881	3.1883	2.6162	1.7739	1.7547		3.3507	3.4919
H8	1.8895	2.5969	1.0128	3.1306	2.3553	3.3507	3.3507		3.2497
H9	1.8715	3.1763	2.2532	0.9671	3.9928	3.4919	3.4919	3.2497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.940	C1	C2	H6	109.735
C1	C2	H7	109.735	C1	N3	H8	111.425
C1	O4	H9	106.294	C2	C1	N3	129.455
C2	C1	O4	111.193	N3	C1	O4	119.353
H5	C2	H6	109.448	H5	C2	H7	109.448
H6	C2	H7	107.465

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

using model chemistry: B2PLYP=FULL/daug-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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All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

States and conformations

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