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	hartrees
Energy at 0K	-209.078362
Energy at 298.15K
HF Energy	-208.836827
Nuclear repulsion energy	121.706745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3789	49.47
2	A'	3551	3551	2.72
3	A'	3168	3168	13.50
4	A'	3072	3072	6.56
5	A'	1746	1746	208.72
6	A'	1501	1501	22.90
7	A'	1457	1457	62.29
8	A'	1399	1399	0.47
9	A'	1280	1280	98.53
10	A'	1116	1116	178.64
11	A'	1024	1024	44.38
12	A'	878	878	1.44
13	A'	554	554	41.94
14	A'	425	425	1.81
15	A"	3141	3141	7.83
16	A"	1488	1488	9.36
17	A"	1078	1078	6.60
18	A"	850	850	22.81
19	A"	631	631	133.44
20	A"	518	518	18.47
21	A"	123	123	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.928	-1.049	0.000
N3	0.269	1.374	0.000
O4	-1.294	-0.267	0.000
H5	1.969	-0.729	0.000
H6	0.737	-1.665	0.880
H7	0.737	-1.665	-0.880
H8	1.273	1.525	0.000
H9	-1.814	0.547	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5024	1.2702	1.3548	2.1494	2.1331	2.1331	1.8863	1.8610
C2	1.5024		2.5108	2.3556	1.0886	1.0914	1.0914	2.5962	3.1729
N3	1.2702	2.5108		2.2670	2.7045	3.1984	3.1984	1.0154	2.2415
O4	1.3548	2.3556	2.2670		3.2956	2.6180	2.6180	3.1312	0.9666
H5	2.1494	1.0886	2.7045	3.2956		1.7797	1.7797	2.3587	3.9927
H6	2.1331	1.0914	3.1984	2.6180	1.7797		1.7607	3.3517	3.4897
H7	2.1331	1.0914	3.1984	2.6180	1.7797	1.7607		3.3517	3.4897
H8	1.8863	2.5962	1.0154	3.1312	2.3587	3.3517	3.3517		3.2386
H9	1.8610	3.1729	2.2415	0.9666	3.9927	3.4897	3.4897	3.2386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.098	C1	C2	H6	109.629
C1	C2	H7	109.629	C1	N3	H8	110.743
C1	O4	H9	105.358	C2	C1	N3	129.618
C2	C1	O4	110.959	N3	C1	O4	119.422
H5	C2	H6	109.439	H5	C2	H7	109.439
H6	C2	H7	107.535

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**

States and conformations

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