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	hartrees
Energy at 0K	-208.992816
Energy at 298.15K	-208.999174
HF Energy	-208.992816
Nuclear repulsion energy	122.096222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3643	48.14
2	A'	3568	3417	2.62
3	A'	3180	3046	9.67
4	A'	3071	2941	4.62
5	A'	1781	1706	222.81
6	A'	1484	1421	37.77
7	A'	1459	1397	58.90
8	A'	1383	1325	0.30
9	A'	1274	1220	99.94
10	A'	1118	1071	172.08
11	A'	1014	971	23.70
12	A'	889	851	2.33
13	A'	553	530	40.33
14	A'	423	405	1.49
15	A"	3147	3014	4.46
16	A"	1466	1404	7.49
17	A"	1066	1021	10.03
18	A"	851	815	19.85
19	A"	645	618	119.92
20	A"	529	506	18.26
21	A"	122	117	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.895	-1.069	0.000
N3	0.307	1.361	0.000
O4	-1.296	-0.230	0.000
H5	1.946	-0.778	0.000
H6	0.691	-1.686	0.880
H7	0.691	-1.686	-0.880
H8	1.314	1.484	0.000
H9	-1.794	0.598	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4978	1.2663	1.3452	2.1480	2.1342	2.1342	1.8855	1.8535
C2	1.4978		2.4997	2.3463	1.0902	1.0938	1.0938	2.5869	3.1639
N3	1.2663	2.4997		2.2574	2.6942	3.1939	3.1939	1.0152	2.2349
O4	1.3452	2.3463	2.2574		3.2876	2.6154	2.6154	3.1222	0.9658
H5	2.1480	1.0902	2.6942	3.2876		1.7816	1.7816	2.3480	3.9848
H6	2.1342	1.0938	3.1939	2.6154	1.7816		1.7599	3.3479	3.4875
H7	2.1342	1.0938	3.1939	2.6154	1.7816	1.7599		3.3479	3.4875
H8	1.8855	2.5869	1.0152	3.1222	2.3480	3.3479	3.3479		3.2322
H9	1.8535	3.1639	2.2349	0.9658	3.9848	3.4875	3.4875	3.2322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.209	C1	C2	H6	109.891
C1	C2	H7	109.891	C1	N3	H8	110.989
C1	O4	H9	105.472	C2	C1	N3	129.280
C2	C1	O4	111.119	N3	C1	O4	119.601
H5	C2	H6	109.321	H5	C2	H7	109.321
H6	C2	H7	107.116

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

using model chemistry: HSEh1PBE/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	0.412
2	C	-0.515
3	N	-0.556
4	O	-0.401
5	H	0.153
6	H	0.174
7	H	0.174
8	H	0.241
9	H	0.318

	x	y	z	Total
	0.912	-1.099	0.000	1.428
CHELPG
AIM
ESP

	x	y	z
x	5.267	0.198	0.000
y	0.198	5.742	0.000
z	0.000	0.000	3.318

<r²>	74.061
(<r²>)^1/2	8.606

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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