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	hartrees
Energy at 0K	-209.215535
Energy at 298.15K	-209.221828
HF Energy	-209.215535
Nuclear repulsion energy	121.142349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3558	35.83
2	A'	3454	3359	0.34
3	A'	3152	3065	13.94
4	A'	3045	2960	9.32
5	A'	1746	1698	209.04
6	A'	1474	1433	23.18
7	A'	1438	1399	59.10
8	A'	1374	1336	1.41
9	A'	1256	1222	87.70
10	A'	1106	1075	168.54
11	A'	1001	973	36.97
12	A'	870	846	1.80
13	A'	532	517	41.40
14	A'	404	393	1.53
15	A"	3116	3030	8.25
16	A"	1461	1421	7.16
17	A"	1055	1026	5.87
18	A"	838	815	17.89
19	A"	636	619	119.95
20	A"	515	501	14.05
21	A"	117	114	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.947	-1.038	0.000
N3	0.244	1.385	0.000
O4	-1.294	-0.288	0.000
H5	1.992	-0.701	0.000
H6	0.765	-1.666	0.887
H7	0.765	-1.666	-0.887
H8	1.258	1.549	0.000
H9	-1.821	0.536	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5050	1.2772	1.3598	2.1587	2.1451	2.1451	1.8949	1.8651
C2	1.5050		2.5233	2.3631	1.0977	1.1015	1.1015	2.6056	3.1844
N3	1.2772	2.5233		2.2721	2.7214	3.2195	3.2195	1.0268	2.2322
O4	1.3598	2.3631	2.2721		3.3113	2.6312	2.6312	3.1435	0.9782
H5	2.1587	1.0977	2.7214	3.3113		1.7951	1.7951	2.3665	4.0082
H6	2.1451	1.1015	3.2195	2.6312	1.7951		1.7735	3.3709	3.5102
H7	2.1451	1.1015	3.2195	2.6312	1.7951	1.7735		3.3709	3.5102
H8	1.8949	2.6056	1.0268	3.1435	2.3665	3.3709	3.3709		3.2405
H9	1.8651	3.1844	2.2322	0.9782	4.0082	3.5102	3.5102	3.2405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.105	C1	C2	H6	109.795
C1	C2	H7	109.795	C1	N3	H8	110.188
C1	O4	H9	104.645	C2	C1	N3	129.987
C2	C1	O4	111.050	N3	C1	O4	118.963
H5	C2	H6	109.420	H5	C2	H7	109.420
H6	C2	H7	107.223

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

using model chemistry: TPSSh/cc-pVDZ

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	0.033
2	C	0.001
3	N	-0.250
4	O	-0.199
5	H	0.039
6	H	0.064
7	H	0.064
8	H	0.087
9	H	0.160

	x	y	z	Total
	1.006	-0.950	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	5.348	0.137	0.000
y	0.137	5.824	0.000
z	0.000	0.000	3.124

<r²>	75.023
(<r²>)^1/2	8.662

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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