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	hartrees
Energy at 0K	-207.966040
Energy at 298.15K	-207.972290
HF Energy	-207.966040
Nuclear repulsion energy	120.863802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3602	23.04
2	A'	3479	3479	1.82
3	A'	3200	3200	8.68
4	A'	3107	3107	2.80
5	A'	1774	1774	156.27
6	A'	1544	1544	36.89
7	A'	1472	1472	70.72
8	A'	1447	1447	1.82
9	A'	1257	1257	116.37
10	A'	1093	1093	161.34
11	A'	1028	1028	101.59
12	A'	860	860	1.15
13	A'	548	548	43.29
14	A'	413	413	3.65
15	A"	3178	3178	3.49
16	A"	1540	1540	11.20
17	A"	1118	1118	20.12
18	A"	870	870	37.75
19	A"	657	657	171.98
20	A"	526	526	29.29
21	A"	61	61	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	1.018	-0.973	0.000
N3	0.153	1.396	0.000
O4	-1.272	-0.385	0.000
H5	2.033	-0.574	0.000
H6	0.869	-1.601	0.883
H7	0.869	-1.601	-0.883
H8	1.127	1.714	0.000
H9	-1.900	0.379	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5063	1.2677	1.3753	2.1541	2.1346	2.1346	1.9382	1.9151
C2	1.5063		2.5216	2.3645	1.0909	1.0937	1.0937	2.6894	3.2157
N3	1.2677	2.5216		2.2810	2.7229	3.2049	3.2049	1.0244	2.2911
O4	1.3753	2.3645	2.2810		3.3110	2.6162	2.6162	3.1878	0.9885
H5	2.1541	1.0909	2.7229	3.3110		1.7858	1.7858	2.4613	4.0469
H6	2.1346	1.0937	3.2049	2.6162	1.7858		1.7663	3.4403	3.5167
H7	2.1346	1.0937	3.2049	2.6162	1.7858	1.7663		3.4403	3.5167
H8	1.9382	2.6894	1.0244	3.1878	2.4613	3.4403	3.4403		3.3082
H9	1.9151	3.2157	2.2911	0.9885	4.0469	3.5167	3.5167	3.3082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.065	C1	C2	H6	109.349
C1	C2	H7	109.349	C1	N3	H8	115.059
C1	O4	H9	107.093	C2	C1	N3	130.543
C2	C1	O4	110.198	N3	C1	O4	119.260
H5	C2	H6	109.656	H5	C2	H7	109.656
H6	C2	H7	107.699

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

using model chemistry: wB97X-D/3-21G

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	0.528
2	C	-0.666
3	N	-0.652
4	O	-0.586
5	H	0.216
6	H	0.253
7	H	0.253
8	H	0.273
9	H	0.380

	x	y	z	Total
	1.378	-0.554	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	4.591	0.286	0.000
y	0.286	5.127	0.000
z	0.000	0.000	2.360

<r²>	75.267
(<r²>)^1/2	8.676

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

using model chemistry: wB97X-D/3-21G

States and conformations

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