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	hartrees
Energy at 0K	-209.010809
Energy at 298.15K	-209.017178
HF Energy	-209.010809
Nuclear repulsion energy	121.747655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3645	54.34
2	A'	3559	3425	6.75
3	A'	3182	3061	9.39
4	A'	3068	2952	5.05
5	A'	1763	1696	255.73
6	A'	1463	1407	37.52
7	A'	1437	1383	60.47
8	A'	1364	1313	0.20
9	A'	1269	1222	93.83
10	A'	1113	1071	173.28
11	A'	1006	968	29.36
12	A'	890	856	1.14
13	A'	551	530	39.41
14	A'	423	407	2.02
15	A"	3147	3028	4.25
16	A"	1443	1389	8.93
17	A"	1052	1012	6.10
18	A"	844	812	25.66
19	A"	633	609	116.93
20	A"	534	514	18.42
21	A"	127	122	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.924	-1.048	0.000
N3	0.274	1.371	0.000
O4	-1.294	-0.261	0.000
H5	1.969	-0.725	0.000
H6	0.733	-1.670	0.885
H7	0.733	-1.670	-0.885
H8	1.280	1.522	0.000
H9	-1.819	0.553	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	1.2716	1.3517	2.1461	2.1344	2.1344	1.8922	1.8675
C2	1.4963		2.5046	2.3537	1.0942	1.0981	1.0981	2.5950	3.1757
N3	1.2716	2.5046		2.2628	2.6953	3.2000	3.2000	1.0179	2.2464
O4	1.3517	2.3537	2.2628		3.2962	2.6225	2.6225	3.1317	0.9681
H5	2.1461	1.0942	2.6953	3.2962		1.7903	1.7903	2.3501	3.9974
H6	2.1344	1.0981	3.2000	2.6225	1.7903		1.7691	3.3577	3.4978
H7	2.1344	1.0981	3.2000	2.6225	1.7903	1.7691		3.3577	3.4978
H8	1.8922	2.5950	1.0179	3.1317	2.3501	3.3577	3.3577		3.2469
H9	1.8675	3.1757	2.2464	0.9681	3.9974	3.4978	3.4978	3.2469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.929	C1	C2	H6	109.764
C1	C2	H7	109.764	C1	N3	H8	110.996
C1	O4	H9	106.039	C2	C1	N3	129.445
C2	C1	O4	111.373	N3	C1	O4	119.182
H5	C2	H6	109.495	H5	C2	H7	109.495
H6	C2	H7	107.320

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

using model chemistry: HSEh1PBE/aug-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	0.435
2	C	0.561
3	N	-0.373
4	O	-0.513
5	H	-0.171
6	H	-0.035
7	H	-0.035
8	H	-0.008
9	H	0.140

	x	y	z	Total
	1.113	-1.206	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	6.229	0.089	0.000
y	0.089	6.983	0.000
z	0.000	0.000	4.481

<r²>	74.931
(<r²>)^1/2	8.656

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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