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	hartrees
Energy at 0K	-209.134948
Energy at 298.15K	-209.141287
HF Energy	-209.134948
Nuclear repulsion energy	121.878320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3635	44.88
2	A'	3548	3411	2.11
3	A'	3167	3045	10.58
4	A'	3060	2942	5.29
5	A'	1764	1696	216.83
6	A'	1479	1422	30.65
7	A'	1451	1395	63.55
8	A'	1382	1328	0.20
9	A'	1265	1216	97.15
10	A'	1110	1068	171.12
11	A'	1011	972	27.11
12	A'	880	846	2.37
13	A'	549	528	39.83
14	A'	421	404	1.49
15	A"	3133	3012	5.18
16	A"	1465	1408	7.28
17	A"	1063	1022	9.59
18	A"	847	814	20.07
19	A"	641	616	118.95
20	A"	526	506	18.61
21	A"	120	115	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.902	-1.068	0.000
N3	0.301	1.364	0.000
O4	-1.297	-0.235	0.000
H5	1.951	-0.772	0.000
H6	0.701	-1.686	0.880
H7	0.701	-1.686	-0.880
H8	1.309	1.494	0.000
H9	-1.800	0.591	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5009	1.2683	1.3484	2.1508	2.1379	2.1379	1.8887	1.8573
C2	1.5009		2.5050	2.3513	1.0906	1.0942	1.0942	2.5935	3.1700
N3	1.2683	2.5050		2.2613	2.6996	3.1995	3.1995	1.0162	2.2385
O4	1.3484	2.3513	2.2613		3.2929	2.6213	2.6213	3.1277	0.9672
H5	2.1508	1.0906	2.6996	3.2929		1.7815	1.7815	2.3551	3.9912
H6	2.1379	1.0942	3.1995	2.6213	1.7815		1.7607	3.3546	3.4945
H7	2.1379	1.0942	3.1995	2.6213	1.7815	1.7607		3.3546	3.4945
H8	1.8887	2.5935	1.0162	3.1277	2.3551	3.3546	3.3546		3.2371
H9	1.8573	3.1700	2.2385	0.9672	3.9912	3.4945	3.4945	3.2371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.201	C1	C2	H6	109.950
C1	C2	H7	109.950	C1	N3	H8	111.047
C1	O4	H9	105.475	C2	C1	N3	129.346
C2	C1	O4	111.109	N3	C1	O4	119.545
H5	C2	H6	109.257	H5	C2	H7	109.257
H6	C2	H7	107.132

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.414
2	C	-0.516
3	N	-0.557
4	O	-0.401
5	H	0.153
6	H	0.173
7	H	0.173
8	H	0.242
9	H	0.318

	x	y	z	Total
	0.920	-1.086	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	5.295	0.195	0.000
y	0.195	5.768	0.000
z	0.000	0.000	3.325

<r²>	74.260
(<r²>)^1/2	8.617

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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