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	hartrees
Energy at 0K	-209.111758
Energy at 298.15K	-209.118099
HF Energy	-209.111758
Nuclear repulsion energy	121.611580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3554	40.90
2	A'	3530	3377	0.66
3	A'	3176	3039	12.25
4	A'	3074	2941	5.52
5	A'	1777	1700	227.04
6	A'	1510	1444	26.65
7	A'	1470	1406	72.94
8	A'	1407	1347	0.82
9	A'	1283	1227	99.85
10	A'	1123	1074	178.55
11	A'	1024	980	29.50
12	A'	885	847	2.11
13	A'	551	528	42.07
14	A'	423	405	1.93
15	A"	3146	3010	6.11
16	A"	1496	1431	8.74
17	A"	1080	1033	11.62
18	A"	851	814	22.18
19	A"	647	619	151.23
20	A"	525	503	16.85
21	A"	122	117	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.922	-1.054	0.000
N3	0.274	1.374	0.000
O4	-1.294	-0.260	0.000
H5	1.969	-0.742	0.000
H6	0.732	-1.675	0.882
H7	0.732	-1.675	-0.882
H8	1.281	1.526	0.000
H9	-1.813	0.565	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5025	1.2716	1.3522	2.1541	2.1399	2.1399	1.8933	1.8637
C2	1.5025		2.5129	2.3545	1.0921	1.0952	1.0952	2.6049	3.1782
N3	1.2716	2.5129		2.2645	2.7108	3.2067	3.2067	1.0187	2.2383
O4	1.3522	2.3545	2.2645		3.2984	2.6242	2.6242	3.1339	0.9739
H5	2.1541	1.0921	2.7108	3.2984		1.7827	1.7827	2.3697	4.0009
H6	2.1399	1.0952	3.2067	2.6242	1.7827		1.7638	3.3653	3.5028
H7	2.1399	1.0952	3.2067	2.6242	1.7827	1.7638		3.3653	3.5028
H8	1.8933	2.6049	1.0187	3.1339	2.3697	3.3653	3.3653		3.2400
H9	1.8637	3.1782	2.2383	0.9739	4.0009	3.5028	3.5028	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.256	C1	C2	H6	109.938
C1	C2	H7	109.938	C1	N3	H8	111.034
C1	O4	H9	105.335	C2	C1	N3	129.687
C2	C1	O4	111.023	N3	C1	O4	119.290
H5	C2	H6	109.178	H5	C2	H7	109.178
H6	C2	H7	107.262

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

using model chemistry: B3PW91/6-31G*

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	0.479
2	C	-0.573
3	N	-0.645
4	O	-0.586
5	H	0.182
6	H	0.207
7	H	0.207
8	H	0.304
9	H	0.425

	x	y	z	Total
	1.089	-1.014	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	5.040	0.253	0.000
y	0.253	5.618	0.000
z	0.000	0.000	2.913

<r²>	74.593
(<r²>)^1/2	8.637

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

using model chemistry: B3PW91/6-31G*

States and conformations

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