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	hartrees
Energy at 0K	-209.097923
Energy at 298.15K	-209.104273
HF Energy	-209.097923
Nuclear repulsion energy	121.995244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3554	44.68
2	A'	3557	3377	0.89
3	A'	3199	3037	11.61
4	A'	3095	2938	4.75
5	A'	1800	1708	233.92
6	A'	1515	1438	26.62
7	A'	1479	1404	77.31
8	A'	1410	1338	0.70
9	A'	1285	1220	101.86
10	A'	1129	1072	179.50
11	A'	1027	975	26.41
12	A'	894	848	2.14
13	A'	550	522	43.97
14	A'	420	399	1.87
15	A"	3169	3008	5.43
16	A"	1500	1424	8.43
17	A"	1082	1028	11.81
18	A"	859	815	22.52
19	A"	650	617	150.76
20	A"	526	499	16.99
21	A"	124	118	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.920	-1.050	0.000
N3	0.273	1.369	0.000
O4	-1.290	-0.260	0.000
H5	1.963	-0.738	0.000
H6	0.729	-1.669	0.880
H7	0.729	-1.669	-0.880
H8	1.278	1.520	0.000
H9	-1.808	0.562	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4976	1.2675	1.3480	2.1473	2.1324	2.1324	1.8870	1.8585
C2	1.4976		2.5046	2.3468	1.0892	1.0923	1.0923	2.5953	3.1685
N3	1.2675	2.5046		2.2574	2.7017	3.1958	3.1958	1.0161	2.2320
O4	1.3480	2.3468	2.2574		3.2882	2.6146	2.6146	3.1242	0.9712
H5	2.1473	1.0892	2.7017	3.2882		1.7787	1.7787	2.3601	3.9890
H6	2.1324	1.0923	3.1958	2.6146	1.7787		1.7595	3.3534	3.4909
H7	2.1324	1.0923	3.1958	2.6146	1.7787	1.7595		3.3534	3.4909
H8	1.8870	2.5953	1.0161	3.1242	2.3601	3.3534	3.3534		3.2311
H9	1.8585	3.1685	2.2320	0.9712	3.9890	3.4909	3.4909	3.2311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.235	C1	C2	H6	109.859
C1	C2	H7	109.859	C1	N3	H8	110.968
C1	O4	H9	105.366	C2	C1	N3	129.680
C2	C1	O4	111.016	N3	C1	O4	119.304
H5	C2	H6	109.245	H5	C2	H7	109.245
H6	C2	H7	107.310

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

using model chemistry: B1B95/6-31G*

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	0.464
2	C	-0.547
3	N	-0.632
4	O	-0.589
5	H	0.176
6	H	0.202
7	H	0.202
8	H	0.300
9	H	0.425

	x	y	z	Total
	1.097	-0.996	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	4.988	0.253	0.000
y	0.253	5.568	0.000
z	0.000	0.000	2.896

<r²>	74.198
(<r²>)^1/2	8.614

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

using model chemistry: B1B95/6-31G*

States and conformations

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