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	hartrees
Energy at 0K	-209.229867
Energy at 298.15K	-209.236220
HF Energy	-209.229867
Nuclear repulsion energy	122.252461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3798	56.15
2	A'	3570	3570	7.72
3	A'	3171	3171	8.86
4	A'	3069	3069	4.59
5	A'	1759	1759	258.11
6	A'	1483	1483	24.52
7	A'	1449	1449	74.45
8	A'	1388	1388	1.14
9	A'	1262	1262	92.49
10	A'	1109	1109	173.87
11	A'	1019	1019	37.86
12	A'	886	886	1.61
13	A'	552	552	40.09
14	A'	425	425	1.76
15	A"	3136	3136	3.90
16	A"	1472	1472	9.03
17	A"	1070	1070	6.68
18	A"	847	847	25.40
19	A"	632	632	107.83
20	A"	529	529	27.57
21	A"	125	125	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.911	-1.054	0.000
N3	0.288	1.360	0.000
O4	-1.294	-0.246	0.000
H5	1.953	-0.745	0.000
H6	0.716	-1.670	0.878
H7	0.716	-1.670	-0.878
H8	1.289	1.507	0.000
H9	-1.811	0.568	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4937	1.2632	1.3470	2.1395	2.1265	2.1265	1.8865	1.8636
C2	1.4937		2.4925	2.3482	1.0861	1.0899	1.0899	2.5882	3.1690
N3	1.2632	2.4925		2.2539	2.6832	3.1830	3.1830	1.0121	2.2439
O4	1.3470	2.3482	2.2539		3.2843	2.6148	2.6148	3.1216	0.9646
H5	2.1395	1.0861	2.6832	3.2843		1.7759	1.7759	2.3473	3.9863
H6	2.1265	1.0899	3.1830	2.6148	1.7759		1.7552	3.3451	3.4881
H7	2.1265	1.0899	3.1830	2.6148	1.7759	1.7552		3.3451	3.4881
H8	1.8865	2.5882	1.0121	3.1216	2.3473	3.3451	3.3451		3.2400
H9	1.8636	3.1690	2.2439	0.9646	3.9863	3.4881	3.4881	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.081	C1	C2	H6	109.802
C1	C2	H7	109.802	C1	N3	H8	111.543
C1	O4	H9	106.273	C2	C1	N3	129.216
C2	C1	O4	111.400	N3	C1	O4	119.384
H5	C2	H6	109.404	H5	C2	H7	109.404
H6	C2	H7	107.267

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	1.051
2	C	-0.309
3	N	-1.157
4	O	-0.875
5	H	0.212
6	H	0.310
7	H	0.310
8	H	0.175
9	H	0.285

	x	y	z	Total
	1.086	-1.192	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	6.186	0.094	0.000
y	0.094	6.886	0.000
z	0.000	0.000	4.451

<r²>	74.377
(<r²>)^1/2	8.624

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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