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	hartrees
Energy at 0K	-209.200180
Energy at 298.15K	-209.206546
HF Energy	-209.200180
Nuclear repulsion energy	122.048346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3624	48.67
2	A'	3542	3406	4.24
3	A'	3153	3032	10.36
4	A'	3053	2936	5.25
5	A'	1751	1684	234.71
6	A'	1478	1421	26.18
7	A'	1443	1387	69.19
8	A'	1382	1329	0.36
9	A'	1259	1211	94.68
10	A'	1103	1060	176.70
11	A'	1013	974	37.81
12	A'	878	845	1.92
13	A'	550	528	40.31
14	A'	423	407	1.77
15	A"	3118	2998	5.14
16	A"	1466	1409	8.68
17	A"	1065	1024	7.83
18	A"	843	810	23.57
19	A"	634	610	112.89
20	A"	526	506	24.01
21	A"	129	124	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.914	-1.054	0.000
N3	0.286	1.363	0.000
O4	-1.296	-0.249	0.000
H5	1.957	-0.745	0.000
H6	0.720	-1.672	0.879
H7	0.720	-1.672	-0.879
H8	1.290	1.508	0.000
H9	-1.810	0.569	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4962	1.2651	1.3500	2.1435	2.1306	2.1306	1.8870	1.8628
C2	1.4962		2.4971	2.3515	1.0876	1.0913	1.0913	2.5892	3.1713
N3	1.2651	2.4971		2.2584	2.6893	3.1890	3.1890	1.0142	2.2418
O4	1.3500	2.3515	2.2584		3.2897	2.6191	2.6191	3.1260	0.9669
H5	2.1435	1.0876	2.6893	3.2897		1.7776	1.7776	2.3491	3.9896
H6	2.1306	1.0913	3.1890	2.6191	1.7776		1.7570	3.3476	3.4927
H7	2.1306	1.0913	3.1890	2.6191	1.7776	1.7570		3.3476	3.4927
H8	1.8870	2.5892	1.0142	3.1260	2.3491	3.3476	3.3476		3.2393
H9	1.8628	3.1713	2.2418	0.9669	3.9896	3.4927	3.4927	3.2393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.129	C1	C2	H6	109.868
C1	C2	H7	109.868	C1	N3	H8	111.291
C1	O4	H9	105.837	C2	C1	N3	129.273
C2	C1	O4	111.315	N3	C1	O4	119.413
H5	C2	H6	109.336	H5	C2	H7	109.336
H6	C2	H7	107.218

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

using model chemistry: B3PW91/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	0.174
2	C	-0.251
3	N	-0.313
4	O	-0.258
5	H	0.090
6	H	0.107
7	H	0.107
8	H	0.134
9	H	0.209

	x	y	z	Total
	1.042	-1.101	0.000	1.516
CHELPG
AIM
ESP

<r²>	74.374
(<r²>)^1/2	8.624

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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