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	hartrees
Energy at 0K	-207.976172
Energy at 298.15K	-207.982478
HF Energy	-207.976172
Nuclear repulsion energy	120.851365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3388	19.09
2	A'	3448	3291	1.58
3	A'	3190	3045	8.92
4	A'	3092	2951	2.88
5	A'	1765	1685	147.78
6	A'	1542	1472	36.17
7	A'	1464	1398	66.74
8	A'	1438	1373	3.27
9	A'	1248	1191	110.07
10	A'	1088	1039	153.82
11	A'	1019	973	99.45
12	A'	860	821	1.16
13	A'	541	516	43.68
14	A'	404	385	3.16
15	A"	3159	3015	3.66
16	A"	1538	1469	10.87
17	A"	1115	1065	18.06
18	A"	860	821	34.75
19	A"	660	630	169.60
20	A"	528	504	25.40
21	A"	101	96	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.138	0.000
C2	1.034	-0.953	0.000
N3	0.125	1.400	0.000
O4	-1.263	-0.411	0.000
H5	2.043	-0.539	0.000
H6	0.896	-1.584	0.882
H7	0.896	-1.584	-0.882
H8	1.094	1.736	0.000
H9	-1.903	0.349	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5029	1.2688	1.3771	2.1526	2.1321	2.1321	1.9374	1.9144
C2	1.5029		2.5226	2.3606	1.0907	1.0940	1.0940	2.6898	3.2124
N3	1.2688	2.5226		2.2818	2.7280	3.2063	3.2063	1.0262	2.2840
O4	1.3771	2.3606	2.2818		3.3091	2.6107	2.6107	3.1889	0.9929
H5	2.1526	1.0907	2.7280	3.3091		1.7859	1.7859	2.4654	4.0448
H6	2.1321	1.0940	3.2063	2.6107	1.7859		1.7647	3.4418	3.5136
H7	2.1321	1.0940	3.2063	2.6107	1.7859	1.7647		3.4418	3.5136
H8	1.9374	2.6898	1.0262	3.1889	2.4654	3.4418	3.4418		3.3027
H9	1.9144	3.2124	2.2840	0.9929	4.0448	3.5136	3.5136	3.3027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.197	C1	C2	H6	109.365
C1	C2	H7	109.365	C1	N3	H8	114.767
C1	O4	H9	106.624	C2	C1	N3	130.865
C2	C1	O4	110.019	N3	C1	O4	119.116
H5	C2	H6	109.661	H5	C2	H7	109.661
H6	C2	H7	107.515

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

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	C	0.525
2	C	-0.678
3	N	-0.654
4	O	-0.580
5	H	0.222
6	H	0.257
7	H	0.257
8	H	0.273
9	H	0.377

	x	y	z	Total
	1.386	-0.529	0.000	1.484
CHELPG
AIM
ESP

	x	y	z
x	4.664	0.250	0.000
y	0.250	5.190	0.000
z	0.000	0.000	2.366

<r²>	75.265
(<r²>)^1/2	8.676

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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