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	hartrees
Energy at 0K	-209.131333
Energy at 298.15K	-209.137663
HF Energy	-209.131333
Nuclear repulsion energy	121.567708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3603	48.39
2	A'	3513	3390	1.27
3	A'	3174	3063	9.12
4	A'	3059	2952	6.27
5	A'	1773	1711	224.00
6	A'	1463	1412	48.79
7	A'	1440	1390	48.03
8	A'	1361	1314	0.04
9	A'	1264	1220	98.19
10	A'	1112	1073	174.18
11	A'	999	964	23.71
12	A'	884	853	2.29
13	A'	546	527	41.54
14	A'	418	403	1.70
15	A"	3138	3029	4.48
16	A"	1440	1389	8.94
17	A"	1051	1015	9.37
18	A"	839	810	17.94
19	A"	639	617	120.20
20	A"	524	505	18.89
21	A"	119	115	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.920	-1.054	0.000
N3	0.277	1.373	0.000
O4	-1.296	-0.257	0.000
H5	1.973	-0.744	0.000
H6	0.725	-1.679	0.885
H7	0.725	-1.679	-0.885
H8	1.290	1.513	0.000
H9	-1.806	0.571	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5004	1.2724	1.3525	2.1579	2.1411	2.1411	1.8904	1.8590
C2	1.5004		2.5109	2.3550	1.0971	1.1009	1.1009	2.5933	3.1742
N3	1.2724	2.5109		2.2648	2.7124	3.2090	3.2090	1.0230	2.2317
O4	1.3525	2.3550	2.2648		3.3044	2.6243	2.6243	3.1334	0.9732
H5	2.1579	1.0971	2.7124	3.3044		1.7930	1.7930	2.3576	4.0011
H6	2.1411	1.1009	3.2090	2.6243	1.7930		1.7702	3.3599	3.5004
H7	2.1411	1.1009	3.2090	2.6243	1.7930	1.7702		3.3599	3.5004
H8	1.8904	2.5933	1.0230	3.1334	2.3576	3.3599	3.3599		3.2361
H9	1.8590	3.1742	2.2317	0.9732	4.0011	3.5004	3.5004	3.2361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.412	C1	C2	H6	109.833
C1	C2	H7	109.833	C1	N3	H8	110.411
C1	O4	H9	104.963	C2	C1	N3	129.607
C2	C1	O4	111.162	N3	C1	O4	119.231
H5	C2	H6	109.320	H5	C2	H7	109.320
H6	C2	H7	107.019

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

using model chemistry: B3PW91/cc-pVDZ

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	0.018
2	C	-0.032
3	N	-0.244
4	O	-0.190
5	H	0.048
6	H	0.074
7	H	0.074
8	H	0.091
9	H	0.161

	x	y	z	Total
	0.991	-0.997	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	5.219	0.155	0.000
y	0.155	5.727	0.000
z	0.000	0.000	3.103

<r²>	74.573
(<r²>)^1/2	8.636

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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