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	hartrees
Energy at 0K	-207.748262
Energy at 298.15K
HF Energy	-207.606469
Nuclear repulsion energy	120.263565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	13.63
2	A'	3405	3405	1.67
3	A'	3181	3181	11.19
4	A'	3095	3095	4.06
5	A'	1724	1724	120.90
6	A'	1563	1563	36.60
7	A'	1474	1474	34.65
8	A'	1442	1442	24.88
9	A'	1247	1247	97.42
10	A'	1096	1096	116.60
11	A'	1012	1012	137.15
12	A'	841	841	0.82
13	A'	538	538	40.76
14	A'	404	404	3.13
15	A"	3158	3158	5.65
16	A"	1561	1561	8.26
17	A"	1126	1126	12.08
18	A"	862	862	34.81
19	A"	655	655	166.14
20	A"	522	522	20.04
21	A"	104	104	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.139	0.000
C2	1.056	-0.941	0.000
N3	0.101	1.410	0.000
O4	-1.264	-0.436	0.000
H5	2.055	-0.507	0.000
H6	0.930	-1.572	0.883
H7	0.930	-1.572	-0.883
H8	1.067	1.762	0.000
H9	-1.914	0.319	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5106	1.2751	1.3886	2.1546	2.1386	2.1386	1.9419	1.9219
C2	1.5106		2.5380	2.3737	1.0902	1.0926	1.0926	2.7031	3.2255
N3	1.2751	2.5380		2.2962	2.7376	3.2192	3.2192	1.0278	2.2913
O4	1.3886	2.3737	2.2962		3.3199	2.6231	2.6231	3.2036	0.9962
H5	2.1546	1.0902	2.7376	3.3199		1.7842	1.7842	2.4744	4.0539
H6	2.1386	1.0926	3.2192	2.6231	1.7842		1.7657	3.4519	3.5269
H7	2.1386	1.0926	3.2192	2.6231	1.7842	1.7657		3.4519	3.5269
H8	1.9419	2.7031	1.0278	3.2036	2.4744	3.4519	3.4519		3.3113
H9	1.9219	3.2255	2.2913	0.9962	4.0539	3.5269	3.5269	3.3113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.836	C1	C2	H6	109.421
C1	C2	H7	109.421	C1	N3	H8	114.542
C1	O4	H9	106.229	C2	C1	N3	131.120
C2	C1	O4	109.848	N3	C1	O4	119.032
H5	C2	H6	109.650	H5	C2	H7	109.650
H6	C2	H7	107.807

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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: B2PLYP=FULLultrafine/3-21G*

States and conformations

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