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	hartrees
Energy at 0K	-209.207347
Energy at 298.15K	-209.213673
HF Energy	-209.207347
Nuclear repulsion energy	121.277873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3593	42.17
2	A'	3479	3374	0.69
3	A'	3149	3054	11.73
4	A'	3045	2954	7.16
5	A'	1758	1706	218.00
6	A'	1460	1416	33.45
7	A'	1436	1393	52.17
8	A'	1368	1327	0.20
9	A'	1265	1227	93.89
10	A'	1109	1076	174.00
11	A'	1001	971	31.25
12	A'	874	848	1.99
13	A'	546	530	39.15
14	A'	418	405	1.70
15	A"	3112	3018	6.92
16	A"	1441	1398	7.80
17	A"	1055	1024	8.01
18	A"	838	813	18.38
19	A"	636	616	116.87
20	A"	521	506	18.53
21	A"	120	116	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.929	-1.051	0.000
N3	0.270	1.377	0.000
O4	-1.298	-0.266	0.000
H5	1.981	-0.735	0.000
H6	0.737	-1.678	0.886
H7	0.737	-1.678	-0.886
H8	1.283	1.527	0.000
H9	-1.820	0.557	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5054	1.2732	1.3575	2.1625	2.1463	2.1463	1.8946	1.8684
C2	1.5054		2.5167	2.3613	1.0979	1.1018	1.1018	2.6026	3.1849
N3	1.2732	2.5167		2.2709	2.7184	3.2151	3.2151	1.0243	2.2447
O4	1.3575	2.3613	2.2709		3.3116	2.6299	2.6299	3.1423	0.9746
H5	2.1625	1.0979	2.7184	3.3116		1.7946	1.7946	2.3673	4.0139
H6	2.1463	1.1018	3.2151	2.6299	1.7946		1.7713	3.3696	3.5091
H7	2.1463	1.1018	3.2151	2.6299	1.7946	1.7713		3.3696	3.5091
H8	1.8946	2.6026	1.0243	3.1423	2.3673	3.3696	3.3696		3.2508
H9	1.8684	3.1849	2.2447	0.9746	4.0139	3.5091	3.5091	3.2508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.374	C1	C2	H6	109.843
C1	C2	H7	109.843	C1	N3	H8	110.634
C1	O4	H9	105.304	C2	C1	N3	129.653
C2	C1	O4	111.027	N3	C1	O4	119.320
H5	C2	H6	109.343	H5	C2	H7	109.343
H6	C2	H7	106.990

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.004
2	C	0.036
3	N	-0.204
4	O	-0.180
5	H	0.024
6	H	0.051
7	H	0.051
8	H	0.076
9	H	0.151

	x	y	z	Total
	0.981	-0.945	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	5.296	0.155	0.000
y	0.155	5.754	0.000
z	0.000	0.000	3.108

<r²>	74.982
(<r²>)^1/2	8.659

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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