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	hartrees
Energy at 0K	-208.693263
Energy at 298.15K	-208.699637
HF Energy	-207.992371
Nuclear repulsion energy	120.895473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3793	53.04
2	A'	3535	3535	4.90
3	A'	3167	3167	12.19
4	A'	3064	3064	6.86
5	A'	1760	1760	217.27
6	A'	1485	1485	18.62
7	A'	1453	1453	57.77
8	A'	1388	1388	0.56
9	A'	1287	1287	83.10
10	A'	1126	1126	177.31
11	A'	1019	1019	37.24
12	A'	880	880	1.42
13	A'	551	551	37.98
14	A'	423	423	2.08
15	A"	3141	3141	6.93
16	A"	1469	1469	6.95
17	A"	1066	1066	3.58
18	A"	856	856	28.41
19	A"	607	607	108.38
20	A"	525	525	25.00
21	A"	135	135	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.939	-1.049	0.000
N3	0.266	1.384	0.000
O4	-1.303	-0.275	0.000
H5	1.986	-0.715	0.000
H6	0.750	-1.670	0.890
H7	0.750	-1.670	-0.890
H8	1.277	1.531	0.000
H9	-1.838	0.532	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5091	1.2800	1.3649	2.1591	2.1453	2.1453	1.8939	1.8814
C2	1.5091		2.5247	2.3720	1.0987	1.1017	1.1017	2.6017	3.1964
N3	1.2800	2.5247		2.2832	2.7140	3.2179	3.2179	1.0219	2.2699
O4	1.3649	2.3720	2.2832		3.3181	2.6368	2.6368	3.1489	0.9690
H5	2.1591	1.0987	2.7140	3.3181		1.7977	1.7977	2.3548	4.0227
H6	2.1453	1.1017	3.2179	2.6368	1.7977		1.7802	3.3636	3.5134
H7	2.1453	1.1017	3.2179	2.6368	1.7977	1.7802		3.3636	3.5134
H8	1.8939	2.6017	1.0219	3.1489	2.3548	3.3636	3.3636		3.2713
H9	1.8814	3.1964	2.2699	0.9690	4.0227	3.5134	3.5134	3.2713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.794	C1	C2	H6	109.526
C1	C2	H7	109.526	C1	N3	H8	110.225
C1	O4	H9	106.200	C2	C1	N3	129.521
C2	C1	O4	111.145	N3	C1	O4	119.335
H5	C2	H6	109.572	H5	C2	H7	109.572
H6	C2	H7	107.795

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

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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