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	hartrees
Energy at 0K	-209.091347
Energy at 298.15K	-209.097535
HF Energy	-209.091347
Nuclear repulsion energy	120.292989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3747	3747	36.87
2	A'	3582	3582	9.62
3	A'	3212	3212	19.86
4	A'	3095	3095	9.23
5	A'	1741	1741	222.82
6	A'	1520	1520	37.86
7	A'	1468	1468	67.05
8	A'	1423	1423	6.67
9	A'	1244	1244	114.68
10	A'	1079	1079	157.20
11	A'	1032	1032	113.47
12	A'	876	876	0.50
13	A'	536	536	48.99
14	A'	421	421	3.94
15	A"	3193	3193	12.80
16	A"	1509	1509	17.02
17	A"	1099	1099	15.61
18	A"	866	866	50.39
19	A"	642	642	205.16
20	A"	522	522	27.88
21	A"	45	45	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.030	-0.972	0.000
N3	0.147	1.406	0.000
O4	-1.278	-0.387	0.000
H5	2.042	-0.562	0.000
H6	0.894	-1.602	0.883
H7	0.894	-1.602	-0.883
H8	1.115	1.732	0.000
H9	-1.927	0.344	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5071	1.2860	1.3786	2.1555	2.1388	2.1388	1.9530	1.9389
C2	1.5071		2.5364	2.3811	1.0917	1.0934	1.0934	2.7050	3.2363
N3	1.2860	2.5364		2.2911	2.7320	3.2229	3.2229	1.0213	2.3300
O4	1.3786	2.3811	2.2911		3.3249	2.6412	2.6412	3.1970	0.9775
H5	2.1555	1.0917	2.7320	3.3249		1.7828	1.7828	2.4742	4.0708
H6	2.1388	1.0934	3.2229	2.6412	1.7828		1.7661	3.4561	3.5392
H7	2.1388	1.0934	3.2229	2.6412	1.7828	1.7661		3.4561	3.5392
H8	1.9530	2.7050	1.0213	3.1970	2.4742	3.4561	3.4561		3.3435
H9	1.9389	3.2363	2.3300	0.9775	4.0708	3.5392	3.5392	3.3435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.070	C1	C2	H6	109.640
C1	C2	H7	109.640	C1	N3	H8	115.174
C1	O4	H9	109.571	C2	C1	N3	130.323
C2	C1	O4	111.129	N3	C1	O4	118.548
H5	C2	H6	109.349	H5	C2	H7	109.349
H6	C2	H7	107.727

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

using model chemistry: wB97X-D/SDD

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	0.206
2	C	-0.678
3	N	-0.406
4	O	-0.476
5	H	0.208
6	H	0.245
7	H	0.245
8	H	0.256
9	H	0.399

	x	y	z	Total
	1.711	-0.790	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	4.902	0.317	0.000
y	0.317	5.758	0.000
z	0.000	0.000	2.971

<r²>	76.306
(<r²>)^1/2	8.735

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

using model chemistry: wB97X-D/SDD

States and conformations

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