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	hartrees
Energy at 0K	-209.210203
Energy at 298.15K
HF Energy	-209.210203
Nuclear repulsion energy	122.209057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3662	53.91
2	A'	3569	3412	5.04
3	A'	3168	3029	10.96
4	A'	3070	2935	5.43
5	A'	1771	1693	251.98
6	A'	1485	1420	29.10
7	A'	1460	1395	71.57
8	A'	1393	1332	0.50
9	A'	1272	1216	92.69
10	A'	1119	1070	186.76
11	A'	1023	978	32.70
12	A'	884	845	1.83
13	A'	560	535	39.93
14	A'	432	413	2.13
15	A"	3142	3004	5.44
16	A"	1475	1410	8.83
17	A"	1075	1027	8.37
18	A"	848	811	24.68
19	A"	639	611	116.58
20	A"	532	508	24.87
21	A"	42i	40i	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.905	-1.062	0.000
N3	0.298	1.359	0.000
O4	-1.296	-0.236	0.000
H5	1.949	-0.763	0.000
H6	0.703	-1.674	0.879
H7	0.703	-1.674	-0.879
H8	1.302	1.493	0.000
H9	-1.806	0.581	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4975	1.2628	1.3467	2.1443	2.1277	2.1277	1.8837	1.8614
C2	1.4975		2.4954	2.3501	1.0865	1.0896	1.0896	2.5857	3.1698
N3	1.2628	2.4954		2.2544	2.6880	3.1835	3.1835	1.0126	2.2434
O4	1.3467	2.3501	2.2544		3.2870	2.6146	2.6146	3.1202	0.9634
H5	2.1443	1.0865	2.6880	3.2870		1.7761	1.7761	2.3468	3.9884
H6	2.1277	1.0896	3.1835	2.6146	1.7761		1.7571	3.3410	3.4866
H7	2.1277	1.0896	3.1835	2.6146	1.7761	1.7571		3.3410	3.4866
H8	1.8837	2.5857	1.0126	3.1202	2.3468	3.3410	3.3410		3.2390
H9	1.8614	3.1698	2.2434	0.9634	3.9884	3.4866	3.4866	3.2390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.170	C1	C2	H6	109.652
C1	C2	H7	109.652	C1	N3	H8	111.285
C1	O4	H9	106.174	C2	C1	N3	129.188
C2	C1	O4	111.326	N3	C1	O4	119.486
H5	C2	H6	109.410	H5	C2	H7	109.410
H6	C2	H7	107.470

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.155
2	C	-0.233
3	N	-0.297
4	O	-0.252
5	H	0.086
6	H	0.101
7	H	0.101
8	H	0.134
9	H	0.206

	x	y	z	Total
	1.048	-1.146	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	5.620	0.144	0.000
y	0.144	6.234	0.000
z	0.000	0.000	3.803

<r²>	74.237
(<r²>)^1/2	8.616

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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