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	hartrees
Energy at 0K	-209.006847
Energy at 298.15K	-209.013196
HF Energy	-208.796567
Nuclear repulsion energy	121.385454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3598	55.53
2	A'	3570	3400	5.54
3	A'	3195	3043	11.09
4	A'	3094	2947	6.84
5	A'	1739	1657	243.47
6	A'	1511	1440	23.15
7	A'	1457	1387	61.95
8	A'	1405	1338	11.07
9	A'	1262	1202	82.15
10	A'	1113	1060	175.26
11	A'	1032	982	53.81
12	A'	880	838	0.99
13	A'	550	524	42.81
14	A'	427	407	1.96
15	A"	3170	3019	5.01
16	A"	1500	1428	9.55
17	A"	1079	1027	4.22
18	A"	843	803	30.44
19	A"	620	590	143.32
20	A"	523	498	22.60
21	A"	129	122	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.943	-1.038	0.000
N3	0.253	1.382	0.000
O4	-1.294	-0.285	0.000
H5	1.979	-0.702	0.000
H6	0.763	-1.657	0.881
H7	0.763	-1.657	-0.881
H8	1.254	1.553	0.000
H9	-1.840	0.518	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5024	1.2761	1.3588	2.1473	2.1344	2.1344	1.8967	1.8802
C2	1.5024		2.5168	2.3604	1.0887	1.0914	1.0914	2.6105	3.1888
N3	1.2761	2.5168		2.2734	2.7064	3.2049	3.2049	1.0166	2.2639
O4	1.3588	2.3604	2.2734		3.2990	2.6248	2.6248	3.1421	0.9710
H5	2.1473	1.0887	2.7064	3.2990		1.7790	1.7790	2.3694	4.0091
H6	2.1344	1.0914	3.2049	2.6248	1.7790		1.7619	3.3652	3.5047
H7	2.1344	1.0914	3.2049	2.6248	1.7790	1.7619		3.3652	3.5047
H8	1.8967	2.6105	1.0166	3.1421	2.3694	3.3652	3.3652		3.2633
H9	1.8802	3.1888	2.2639	0.9710	4.0091	3.5047	3.5047	3.2633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.923	C1	C2	H6	109.728
C1	C2	H7	109.728	C1	N3	H8	111.142
C1	O4	H9	106.423	C2	C1	N3	129.689
C2	C1	O4	111.074	N3	C1	O4	119.237
H5	C2	H6	109.378	H5	C2	H7	109.378
H6	C2	H7	107.642

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

using model chemistry: B2PLYP/6-31+G**

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	0.243
2	C	-0.396
3	N	-0.520
4	O	-0.441
5	H	0.146
6	H	0.178
7	H	0.178
8	H	0.249
9	H	0.363

	x	y	z	Total
	1.354	-1.113	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	5.616	0.231	0.000
y	0.231	6.592	0.000
z	0.000	0.000	3.960

<r²>	75.568
(<r²>)^1/2	8.693

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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