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	hartrees
Energy at 0K	-207.907406
Energy at 298.15K	-207.913577
HF Energy	-207.907406
Nuclear repulsion energy	119.750793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3315	4.64
2	A'	3300	3244	3.92
3	A'	3106	3053	14.56
4	A'	3011	2960	6.73
5	A'	1678	1649	115.95
6	A'	1512	1486	36.74
7	A'	1421	1396	39.31
8	A'	1398	1374	17.59
9	A'	1212	1191	93.40
10	A'	1065	1047	115.12
11	A'	976	959	119.52
12	A'	816	802	1.24
13	A'	524	515	37.08
14	A'	395	389	3.13
15	A"	3073	3021	9.08
16	A"	1510	1484	8.75
17	A"	1082	1064	11.56
18	A"	820	806	25.59
19	A"	646	635	161.61
20	A"	506	498	16.79
21	A"	78	76	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
C2	1.060	-0.944	0.000
N3	0.099	1.417	0.000
O4	-1.269	-0.439	0.000
H5	2.065	-0.506	0.000
H6	0.933	-1.581	0.887
H7	0.933	-1.581	-0.887
H8	1.078	1.755	0.000
H9	-1.912	0.333	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5157	1.2814	1.3945	2.1632	2.1489	2.1489	1.9419	1.9216
C2	1.5157		2.5490	2.3827	1.0961	1.0995	1.0995	2.6987	3.2342
N3	1.2814	2.5490		2.3057	2.7497	3.2357	3.2357	1.0355	2.2850
O4	1.3945	2.3827	2.3057		3.3341	2.6345	2.6345	3.2125	1.0042
H5	2.1632	1.0961	2.7497	3.3341		1.7951	1.7951	2.4665	4.0639
H6	2.1489	1.0995	3.2357	2.6345	1.7951		1.7750	3.4544	3.5415
H7	2.1489	1.0995	3.2357	2.6345	1.7951	1.7750		3.4544	3.5415
H8	1.9419	2.6987	1.0355	3.2125	2.4665	3.4544	3.4544		3.3112
H9	1.9216	3.2342	2.2850	1.0042	4.0639	3.5415	3.5415	3.3112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.812	C1	C2	H6	109.481
C1	C2	H7	109.481	C1	N3	H8	113.468
C1	O4	H9	105.311	C2	C1	N3	131.194
C2	C1	O4	109.855	N3	C1	O4	118.951
H5	C2	H6	109.684	H5	C2	H7	109.684
H6	C2	H7	107.638

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

using model chemistry: B97D3/3-21G

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	0.491
2	C	-0.624
3	N	-0.620
4	O	-0.539
5	H	0.204
6	H	0.237
7	H	0.237
8	H	0.256
9	H	0.359

	x	y	z	Total
	1.298	-0.503	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	4.959	0.209	0.000
y	0.209	5.374	0.000
z	0.000	0.000	2.418

<r²>	76.339
(<r²>)^1/2	8.737

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

using model chemistry: B97D3/3-21G

States and conformations

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