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	hartrees
Energy at 0K	-208.962122
Energy at 298.15K	-208.968357
HF Energy	-208.962122
Nuclear repulsion energy	120.991667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3584	27.11
2	A'	3433	3398	0.78
3	A'	3097	3065	9.79
4	A'	2989	2959	5.79
5	A'	1697	1680	187.13
6	A'	1435	1420	27.66
7	A'	1403	1388	52.79
8	A'	1336	1322	0.52
9	A'	1227	1214	88.66
10	A'	1078	1067	159.04
11	A'	976	966	27.46
12	A'	854	845	2.77
13	A'	532	526	37.38
14	A'	407	403	1.51
15	A"	3059	3027	5.04
16	A"	1421	1406	7.09
17	A"	1025	1014	7.73
18	A"	818	810	15.46
19	A"	631	624	114.15
20	A"	509	504	11.59
21	A"	110	109	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.929	-1.055	0.000
N3	0.270	1.383	0.000
O4	-1.301	-0.267	0.000
H5	1.979	-0.736	0.000
H6	0.742	-1.684	0.885
H7	0.742	-1.684	-0.885
H8	1.286	1.531	0.000
H9	-1.812	0.568	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5070	1.2802	1.3601	2.1609	2.1518	2.1518	1.9007	1.8635
C2	1.5070		2.5253	2.3648	1.0980	1.1020	1.1020	2.6111	3.1852
N3	1.2802	2.5253		2.2779	2.7217	3.2266	3.2266	1.0259	2.2359
O4	1.3601	2.3648	2.2779		3.3132	2.6389	2.6389	3.1498	0.9787
H5	2.1609	1.0980	2.7217	3.3132		1.7930	1.7930	2.3708	4.0089
H6	2.1518	1.1020	3.2266	2.6389	1.7930		1.7709	3.3791	3.5179
H7	2.1518	1.1020	3.2266	2.6389	1.7930	1.7709		3.3791	3.5179
H8	1.9007	2.6111	1.0259	3.1498	2.3708	3.3791	3.3791		3.2437
H9	1.8635	3.1852	2.2359	0.9787	4.0089	3.5179	3.5179	3.2437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.130	C1	C2	H6	110.160
C1	C2	H7	110.160	C1	N3	H8	110.530
C1	O4	H9	104.460	C2	C1	N3	129.747
C2	C1	O4	111.031	N3	C1	O4	119.222
H5	C2	H6	109.176	H5	C2	H7	109.176
H6	C2	H7	106.937

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

using model chemistry: PBEPBEultrafine/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	0.385
2	C	-0.484
3	N	-0.528
4	O	-0.349
5	H	0.140
6	H	0.160
7	H	0.160
8	H	0.222
9	H	0.296

	x	y	z	Total
	0.887	-1.042	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	5.563	0.149	0.000
y	0.149	5.976	0.000
z	0.000	0.000	3.376

<r²>	75.155
(<r²>)^1/2	8.669

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

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

States and conformations

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