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	hartrees
Energy at 0K	-208.968955
Energy at 298.15K	-208.975314
HF Energy	-208.771123
Nuclear repulsion energy	121.396932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3512	44.17
2	A'	3529	3350	0.81
3	A'	3195	3033	12.68
4	A'	3098	2941	5.50
5	A'	1764	1674	203.47
6	A'	1535	1457	23.97
7	A'	1481	1406	62.77
8	A'	1428	1356	5.34
9	A'	1291	1225	93.20
10	A'	1131	1074	174.89
11	A'	1039	986	42.10
12	A'	884	839	0.99
13	A'	553	525	41.02
14	A'	425	404	1.90
15	A"	3169	3008	6.79
16	A"	1522	1445	7.49
17	A"	1096	1040	8.81
18	A"	860	816	24.10
19	A"	645	612	153.97
20	A"	524	497	14.51
21	A"	126	119	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.944	-1.038	0.000
N3	0.247	1.383	0.000
O4	-1.291	-0.288	0.000
H5	1.982	-0.704	0.000
H6	0.765	-1.659	0.881
H7	0.765	-1.659	-0.881
H8	1.251	1.555	0.000
H9	-1.828	0.527	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5036	1.2748	1.3579	2.1512	2.1379	2.1379	1.8946	1.8698
C2	1.5036		2.5191	2.3583	1.0903	1.0929	1.0929	2.6108	3.1833
N3	1.2748	2.5191		2.2708	2.7137	3.2091	3.2091	1.0188	2.2441
O4	1.3579	2.3583	2.2708		3.2999	2.6244	2.6244	3.1399	0.9754
H5	2.1512	1.0903	2.7137	3.2999		1.7805	1.7805	2.3739	4.0037
H6	2.1379	1.0929	3.2091	2.6244	1.7805		1.7623	3.3678	3.5042
H7	2.1379	1.0929	3.2091	2.6244	1.7805	1.7623		3.3678	3.5042
H8	1.8946	2.6108	1.0188	3.1399	2.3739	3.3678	3.3678		3.2457
H9	1.8698	3.1833	2.2441	0.9754	4.0037	3.5042	3.5042	3.2457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.061	C1	C2	H6	109.841
C1	C2	H7	109.841	C1	N3	H8	110.899
C1	O4	H9	105.341	C2	C1	N3	129.919
C2	C1	O4	110.902	N3	C1	O4	119.179
H5	C2	H6	109.281	H5	C2	H7	109.281
H6	C2	H7	107.460

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

using model chemistry: B2PLYP/6-31G*

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	0.471
2	C	-0.518
3	N	-0.622
4	O	-0.598
5	H	0.165
6	H	0.190
7	H	0.190
8	H	0.298
9	H	0.423

	x	y	z	Total
	1.159	-0.932	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	5.000	0.271	0.000
y	0.271	5.564	0.000
z	0.000	0.000	2.876

<r²>	74.966
(<r²>)^1/2	8.658

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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