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	hartrees
Energy at 0K	-209.000593
Energy at 298.15K	-209.006847
HF Energy	-209.000593
Nuclear repulsion energy	119.845048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3496	9.96
2	A'	3392	3392	6.29
3	A'	3113	3113	18.00
4	A'	3007	3007	9.66
5	A'	1683	1683	160.64
6	A'	1501	1501	31.56
7	A'	1429	1429	35.85
8	A'	1392	1392	14.30
9	A'	1219	1219	92.75
10	A'	1068	1068	119.27
11	A'	994	994	122.62
12	A'	845	845	1.87
13	A'	534	534	39.92
14	A'	415	415	3.36
15	A"	3085	3085	11.22
16	A"	1491	1491	9.49
17	A"	1081	1081	10.24
18	A"	828	828	31.77
19	A"	642	642	188.17
20	A"	514	514	14.44
21	A"	105	105	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	1.056	-0.944	0.000
N3	0.107	1.415	0.000
O4	-1.274	-0.427	0.000
H5	2.060	-0.504	0.000
H6	0.943	-1.585	0.885
H7	0.943	-1.585	-0.885
H8	1.080	1.749	0.000
H9	-1.923	0.318	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5066	1.2891	1.3910	2.1556	2.1485	2.1485	1.9459	1.9326
C2	1.5066		2.5425	2.3872	1.0961	1.0990	1.0990	2.6930	3.2359
N3	1.2891	2.5425		2.3031	2.7376	3.2377	3.2377	1.0283	2.3084
O4	1.3910	2.3872	2.3031		3.3354	2.6532	2.6532	3.2063	0.9884
H5	2.1556	1.0961	2.7376	3.3354		1.7893	1.7893	2.4569	4.0675
H6	2.1485	1.0990	3.2377	2.6532	1.7893		1.7704	3.4526	3.5526
H7	2.1485	1.0990	3.2377	2.6532	1.7893	1.7704		3.4526	3.5526
H8	1.9459	2.6930	1.0283	3.2063	2.4569	3.4526	3.4526		3.3271
H9	1.9326	3.2359	2.3084	0.9884	4.0675	3.5526	3.5526	3.3271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.851	C1	C2	H6	110.103
C1	C2	H7	110.103	C1	N3	H8	113.747
C1	O4	H9	107.414	C2	C1	N3	130.692
C2	C1	O4	110.879	N3	C1	O4	118.429
H5	C2	H6	109.203	H5	C2	H7	109.203
H6	C2	H7	107.300

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

using model chemistry: B97D3/6-31G

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	0.343
2	C	-0.446
3	N	-0.509
4	O	-0.547
5	H	0.152
6	H	0.185
7	H	0.185
8	H	0.259
9	H	0.378

	x	y	z	Total
	1.504	-0.614	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	5.251	0.229	0.000
y	0.229	5.876	0.000
z	0.000	0.000	2.707

<r²>	76.532
(<r²>)^1/2	8.748

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

using model chemistry: B97D3/6-31G

States and conformations

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