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	hartrees
Energy at 0K	-209.204869
Energy at 298.15K	-209.211207
HF Energy	-209.204869
Nuclear repulsion energy	122.027867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3764	51.82
2	A'	3543	3543	6.93
3	A'	3153	3153	9.21
4	A'	3053	3053	5.00
5	A'	1743	1743	251.79
6	A'	1476	1476	24.22
7	A'	1437	1437	70.72
8	A'	1380	1380	1.54
9	A'	1254	1254	90.88
10	A'	1100	1100	171.20
11	A'	1012	1012	41.97
12	A'	877	877	1.66
13	A'	549	549	39.36
14	A'	423	423	1.78
15	A"	3117	3117	4.20
16	A"	1465	1465	8.91
17	A"	1064	1064	6.32
18	A"	841	841	25.05
19	A"	629	629	107.33
20	A"	526	526	26.48
21	A"	126	126	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.918	-1.051	0.000
N3	0.281	1.364	0.000
O4	-1.295	-0.253	0.000
H5	1.959	-0.737	0.000
H6	0.727	-1.669	0.879
H7	0.727	-1.669	-0.879
H8	1.283	1.518	0.000
H9	-1.817	0.561	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4959	1.2653	1.3504	2.1424	2.1302	2.1302	1.8901	1.8672
C2	1.4959		2.4972	2.3524	1.0874	1.0912	1.0912	2.5942	3.1745
N3	1.2653	2.4972		2.2580	2.6884	3.1889	3.1889	1.0139	2.2466
O4	1.3504	2.3524	2.2580		3.2898	2.6200	2.6200	3.1278	0.9669
H5	2.1424	1.0874	2.6884	3.2898		1.7775	1.7775	2.3534	3.9928
H6	2.1302	1.0912	3.1889	2.6200	1.7775		1.7571	3.3521	3.4951
H7	2.1302	1.0912	3.1889	2.6200	1.7775	1.7571		3.3521	3.4951
H8	1.8901	2.5942	1.0139	3.1278	2.3534	3.3521	3.3521		3.2447
H9	1.8672	3.1745	2.2466	0.9669	3.9928	3.4951	3.4951	3.2447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.080	C1	C2	H6	109.863
C1	C2	H7	109.863	C1	N3	H8	111.572
C1	O4	H9	106.190	C2	C1	N3	129.288
C2	C1	O4	111.379	N3	C1	O4	119.333
H5	C2	H6	109.355	H5	C2	H7	109.355
H6	C2	H7	107.242

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

using model chemistry: B3PW91/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	0.997
2	C	-0.369
3	N	-1.083
4	O	-0.829
5	H	0.229
6	H	0.305
7	H	0.305
8	H	0.179
9	H	0.266

	x	y	z	Total
	1.092	-1.177	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	6.254	0.085	0.000
y	0.085	6.948	0.000
z	0.000	0.000	4.480

<r²>	74.597
(<r²>)^1/2	8.637

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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