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	hartrees
Energy at 0K	-208.984993
Energy at 298.15K	-208.991233
HF Energy	-208.984993
Nuclear repulsion energy	120.660361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3609	34.52
2	A'	3426	3426	4.21
3	A'	3095	3095	9.57
4	A'	2982	2982	6.57
5	A'	1679	1679	221.41
6	A'	1410	1410	24.93
7	A'	1379	1379	57.46
8	A'	1314	1314	0.30
9	A'	1218	1218	82.93
10	A'	1068	1068	161.75
11	A'	968	968	36.45
12	A'	854	854	1.46
13	A'	529	529	36.87
14	A'	407	407	1.97
15	A"	3055	3055	4.74
16	A"	1396	1396	8.98
17	A"	1010	1010	4.37
18	A"	809	809	20.76
19	A"	619	619	111.88
20	A"	511	511	11.78
21	A"	112	112	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	0.958	-1.033	0.000
N3	0.237	1.391	0.000
O4	-1.299	-0.299	0.000
H5	2.001	-0.680	0.000
H6	0.785	-1.666	0.890
H7	0.785	-1.666	-0.890
H8	1.249	1.571	0.000
H9	-1.839	0.520	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5051	1.2848	1.3672	2.1583	2.1509	2.1509	1.9083	1.8799
C2	1.5051		2.5285	2.3734	1.1012	1.1056	1.1056	2.6197	3.1989
N3	1.2848	2.5285		2.2834	2.7204	3.2304	3.2304	1.0278	2.2508
O4	1.3672	2.3734	2.2834		3.3222	2.6466	2.6466	3.1602	0.9807
H5	2.1583	1.1012	2.7204	3.3222		1.8007	1.8007	2.3731	4.0230
H6	2.1509	1.1056	3.2304	2.6466	1.8007		1.7792	3.3887	3.5292
H7	2.1509	1.1056	3.2304	2.6466	1.8007	1.7792		3.3887	3.5292
H8	1.9083	2.6197	1.0278	3.1602	2.3731	3.3887	3.3887		3.2614
H9	1.8799	3.1989	2.2508	0.9807	4.0230	3.5292	3.5292	3.2614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.856	C1	C2	H6	110.009
C1	C2	H7	110.009	C1	N3	H8	110.719
C1	O4	H9	105.194	C2	C1	N3	129.827
C2	C1	O4	111.353	N3	C1	O4	118.820
H5	C2	H6	109.367	H5	C2	H7	109.367
H6	C2	H7	107.154

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

using model chemistry: PBEPBEultrafine/daug-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	-0.356
2	C	1.631
3	N	-0.147
4	O	-1.132
5	H	-0.272
6	H	-0.049
7	H	-0.049
8	H	-0.093
9	H	0.465

	x	y	z	Total
	1.128	-1.152	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	6.795	0.037	0.000
y	0.037	7.463	0.000
z	0.000	0.000	4.768

<r²>	76.146
(<r²>)^1/2	8.726

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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