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	hartrees
Energy at 0K	-209.223943
Energy at 298.15K	-209.230194
HF Energy	-209.223943
Nuclear repulsion energy	120.707478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3597	31.54
2	A'	3405	3405	2.51
3	A'	3062	3062	12.84
4	A'	2974	2974	7.77
5	A'	1658	1658	207.82
6	A'	1449	1449	25.34
7	A'	1385	1385	39.81
8	A'	1350	1350	8.26
9	A'	1220	1220	81.50
10	A'	1060	1060	143.56
11	A'	979	979	80.14
12	A'	833	833	1.68
13	A'	534	534	34.47
14	A'	412	412	1.72
15	A"	3025	3025	7.26
16	A"	1440	1440	7.91
17	A"	1039	1039	4.55
18	A"	813	813	23.17
19	A"	617	617	112.83
20	A"	511	511	16.29
21	A"	121	121	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.965	-1.029	0.000
N3	0.234	1.389	0.000
O4	-1.300	-0.305	0.000
H5	2.000	-0.679	0.000
H6	0.797	-1.659	0.883
H7	0.797	-1.659	-0.883
H8	1.237	1.586	0.000
H9	-1.855	0.501	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5107	1.2771	1.3717	2.1587	2.1506	2.1506	1.9086	1.8914
C2	1.5107		2.5262	2.3777	1.0933	1.0972	1.0972	2.6299	3.2084
N3	1.2771	2.5262		2.2846	2.7193	3.2222	3.2222	1.0230	2.2699
O4	1.3717	2.3777	2.2846		3.3212	2.6473	2.6473	3.1645	0.9784
H5	2.1587	1.0933	2.7193	3.3212		1.7856	1.7856	2.3900	4.0319
H6	2.1506	1.0972	3.2222	2.6473	1.7856		1.7662	3.3917	3.5320
H7	2.1506	1.0972	3.2222	2.6473	1.7856	1.7662		3.3917	3.5320
H8	1.9086	2.6299	1.0230	3.1645	2.3900	3.3917	3.3917		3.2777
H9	1.8914	3.2084	2.2699	0.9784	4.0319	3.5320	3.5320	3.2777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.974	C1	C2	H6	110.091
C1	C2	H7	110.091	C1	N3	H8	111.682
C1	O4	H9	105.973	C2	C1	N3	129.773
C2	C1	O4	111.067	N3	C1	O4	119.160
H5	C2	H6	109.206	H5	C2	H7	109.206
H6	C2	H7	107.188

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

using model chemistry: BLYP/Def2TZVPP

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	0.145
2	C	-0.227
3	N	-0.259
4	O	-0.267
5	H	0.075
6	H	0.102
7	H	0.102
8	H	0.132
9	H	0.197

	x	y	z	Total
	1.122	-1.026	0.000	1.520
CHELPG
AIM
ESP

	x	y	z
x	6.242	0.079	0.000
y	0.079	6.832	0.000
z	0.000	0.000	4.141

<r²>	76.133
(<r²>)^1/2	8.725

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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