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	hartrees
Energy at 0K	-209.278974
Energy at 298.15K	-209.285302
HF Energy	-209.278974
Nuclear repulsion energy	121.520126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3576	39.19
2	A'	3499	3372	3.02
3	A'	3140	3026	14.44
4	A'	3046	2935	7.06
5	A'	1725	1662	229.86
6	A'	1497	1442	23.88
7	A'	1436	1384	52.04
8	A'	1389	1339	7.85
9	A'	1254	1208	87.06
10	A'	1093	1053	160.21
11	A'	1012	976	67.60
12	A'	862	831	1.37
13	A'	538	519	42.30
14	A'	413	398	1.87
15	A"	3108	2996	7.82
16	A"	1488	1434	8.98
17	A"	1072	1033	5.13
18	A"	844	813	26.59
19	A"	632	609	138.63
20	A"	520	501	16.49
21	A"	126	121	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.952	-1.030	0.000
N3	0.238	1.379	0.000
O4	-1.291	-0.294	0.000
H5	1.985	-0.684	0.000
H6	0.779	-1.652	0.881
H7	0.779	-1.652	-0.881
H8	1.239	1.565	0.000
H9	-1.837	0.511	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5020	1.2700	1.3592	2.1463	2.1363	2.1363	1.8949	1.8753
C2	1.5020		2.5124	2.3611	1.0893	1.0926	1.0926	2.6108	3.1863
N3	1.2700	2.5124		2.2662	2.7033	3.2024	3.2024	1.0180	2.2490
O4	1.3592	2.3611	2.2662		3.2995	2.6278	2.6278	3.1394	0.9721
H5	2.1463	1.0893	2.7033	3.2995		1.7802	1.7802	2.3697	4.0043
H6	2.1363	1.0926	3.2024	2.6278	1.7802		1.7624	3.3672	3.5064
H7	2.1363	1.0926	3.2024	2.6278	1.7802	1.7624		3.3672	3.5064
H8	1.8949	2.6108	1.0180	3.1394	2.3697	3.3672	3.3672		3.2512
H9	1.8753	3.1863	2.2490	0.9721	4.0043	3.5064	3.5064	3.2512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.843	C1	C2	H6	109.847
C1	C2	H7	109.847	C1	N3	H8	111.354
C1	O4	H9	105.913	C2	C1	N3	129.832
C2	C1	O4	111.129	N3	C1	O4	119.040
H5	C2	H6	109.360	H5	C2	H7	109.360
H6	C2	H7	107.518

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

using model chemistry: TPSSh/TZVP

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	0.077
2	C	-0.317
3	N	-0.314
4	O	-0.289
5	H	0.108
6	H	0.133
7	H	0.133
8	H	0.177
9	H	0.290

	x	y	z	Total
	1.242	-1.038	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	5.659	0.194	0.000
y	0.194	6.445	0.000
z	0.000	0.000	3.772

<r²>	75.102
(<r²>)^1/2	8.666

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

using model chemistry: TPSSh/TZVP

States and conformations

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