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	hartrees
Energy at 0K	-209.234536
Energy at 298.15K	-209.240907
HF Energy	-209.234536
Nuclear repulsion energy	122.289860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3812	55.46
2	A'	3574	3574	5.98
3	A'	3175	3175	9.43
4	A'	3072	3072	4.56
5	A'	1766	1766	248.54
6	A'	1484	1484	26.05
7	A'	1453	1453	72.89
8	A'	1389	1389	0.57
9	A'	1266	1266	95.33
10	A'	1111	1111	178.22
11	A'	1019	1019	35.02
12	A'	887	887	1.71
13	A'	554	554	40.97
14	A'	426	426	1.69
15	A"	3140	3140	4.18
16	A"	1472	1472	9.12
17	A"	1070	1070	7.62
18	A"	849	849	24.72
19	A"	638	638	115.68
20	A"	531	531	24.62
21	A"	127	127	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.905	-1.058	0.000
N3	0.296	1.358	0.000
O4	-1.294	-0.239	0.000
H5	1.948	-0.755	0.000
H6	0.708	-1.673	0.878
H7	0.708	-1.673	-0.878
H8	1.298	1.497	0.000
H9	-1.807	0.577	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4938	1.2627	1.3461	2.1400	2.1270	2.1270	1.8851	1.8618
C2	1.4938		2.4916	2.3474	1.0862	1.0900	1.0900	2.5853	3.1674
N3	1.2627	2.4916		2.2535	2.6823	3.1825	3.1825	1.0121	2.2432
O4	1.3461	2.3474	2.2535		3.2837	2.6148	2.6148	3.1202	0.9638
H5	2.1400	1.0862	2.6823	3.2837		1.7757	1.7757	2.3441	3.9849
H6	2.1270	1.0900	3.1825	2.6148	1.7757		1.7554	3.3424	3.4873
H7	2.1270	1.0900	3.1825	2.6148	1.7757	1.7554		3.3424	3.4873
H8	1.8851	2.5853	1.0121	3.1202	2.3441	3.3424	3.3424		3.2389
H9	1.8618	3.1674	2.2432	0.9638	3.9849	3.4873	3.4873	3.2389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.097	C1	C2	H6	109.833
C1	C2	H7	109.833	C1	N3	H8	111.460
C1	O4	H9	106.232	C2	C1	N3	129.155
C2	C1	O4	111.389	N3	C1	O4	119.456
H5	C2	H6	109.367	H5	C2	H7	109.367
H6	C2	H7	107.262

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.178
2	C	-0.206
3	N	-0.314
4	O	-0.282
5	H	0.072
6	H	0.099
7	H	0.099
8	H	0.143
9	H	0.212

	x	y	z	Total
	1.056	-1.157	0.000	1.566
CHELPG
AIM
ESP

	x	y	z
x	5.747	0.136	0.000
y	0.136	6.431	0.000
z	0.000	0.000	3.966

<r²>	74.226
(<r²>)^1/2	8.615

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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