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	hartrees
Energy at 0K	-209.033028
Energy at 298.15K	-209.039379
HF Energy	-208.813551
Nuclear repulsion energy	121.160042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3749	54.97
2	A'	3531	3531	5.91
3	A'	3173	3173	10.83
4	A'	3066	3066	6.45
5	A'	1722	1722	226.47
6	A'	1473	1473	21.70
7	A'	1433	1433	63.75
8	A'	1376	1376	1.03
9	A'	1262	1262	82.04
10	A'	1109	1109	172.06
11	A'	1012	1012	46.68
12	A'	873	873	1.02
13	A'	547	547	37.71
14	A'	421	421	1.95
15	A"	3141	3141	5.71
16	A"	1462	1462	8.19
17	A"	1059	1059	4.16
18	A"	842	842	25.71
19	A"	621	621	113.87
20	A"	524	524	19.12
21	A"	125	125	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.945	-1.039	0.000
N3	0.253	1.383	0.000
O4	-1.297	-0.284	0.000
H5	1.985	-0.698	0.000
H6	0.764	-1.662	0.885
H7	0.764	-1.662	-0.885
H8	1.259	1.549	0.000
H9	-1.838	0.522	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5034	1.2785	1.3618	2.1507	2.1399	2.1399	1.8974	1.8792
C2	1.5034		2.5191	2.3664	1.0939	1.0976	1.0976	2.6074	3.1911
N3	1.2785	2.5191		2.2768	2.7075	3.2122	3.2122	1.0195	2.2613
O4	1.3618	2.3664	2.2768		3.3083	2.6331	2.6331	3.1459	0.9705
H5	2.1507	1.0939	2.7075	3.3083		1.7896	1.7896	2.3619	4.0127
H6	2.1399	1.0976	3.2122	2.6331	1.7896		1.7706	3.3678	3.5107
H7	2.1399	1.0976	3.2122	2.6331	1.7896	1.7706		3.3678	3.5107
H8	1.8974	2.6074	1.0195	3.1459	2.3619	3.3678	3.3678		3.2628
H9	1.8792	3.1911	2.2613	0.9705	4.0127	3.5107	3.5107	3.2628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.813	C1	C2	H6	109.732
C1	C2	H7	109.732	C1	N3	H8	110.810
C1	O4	H9	106.145	C2	C1	N3	129.613
C2	C1	O4	111.271	N3	C1	O4	119.116
H5	C2	H6	109.490	H5	C2	H7	109.490
H6	C2	H7	107.521

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

using model chemistry: B2PLYP/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	-0.179
2	C	1.551
3	N	-0.048
4	O	-1.141
5	H	-0.317
6	H	-0.097
7	H	-0.097
8	H	-0.093
9	H	0.421

	x	y	z	Total
	1.183	-1.152	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	6.366	0.111	0.000
y	0.111	7.072	0.000
z	0.000	0.000	4.581

<r²>	75.761
(<r²>)^1/2	8.704

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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