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	hartrees
Energy at 0K	-209.042792
Energy at 298.15K	-209.049143
HF Energy	-209.042792
Nuclear repulsion energy	120.703358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3486	25.24
2	A'	3515	3366	4.46
3	A'	3181	3046	12.48
4	A'	3073	2943	5.49
5	A'	1752	1678	186.88
6	A'	1523	1459	31.24
7	A'	1464	1402	60.18
8	A'	1426	1366	6.02
9	A'	1245	1192	108.79
10	A'	1086	1040	151.66
11	A'	1026	983	98.18
12	A'	881	844	1.40
13	A'	546	523	45.59
14	A'	422	404	3.35
15	A"	3154	3020	5.90
16	A"	1513	1449	11.61
17	A"	1106	1060	15.19
18	A"	859	822	40.27
19	A"	656	628	199.50
20	A"	533	511	21.34
21	A"	118	113	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.033	-0.955	0.000
N3	0.133	1.401	0.000
O4	-1.271	-0.401	0.000
H5	2.042	-0.537	0.000
H6	0.907	-1.592	0.881
H7	0.907	-1.592	-0.881
H8	1.098	1.733	0.000
H9	-1.917	0.336	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4975	1.2790	1.3767	2.1482	2.1360	2.1360	1.9435	1.9279
C2	1.4975		2.5224	2.3693	1.0919	1.0948	1.0948	2.6882	3.2199
N3	1.2790	2.5224		2.2840	2.7213	3.2151	3.2151	1.0211	2.3096
O4	1.3767	2.3693	2.2840		3.3154	2.6341	2.6341	3.1880	0.9801
H5	2.1482	1.0919	2.7213	3.3154		1.7823	1.7823	2.4584	4.0541
H6	2.1360	1.0948	3.2151	2.6341	1.7823		1.7628	3.4447	3.5312
H7	2.1360	1.0948	3.2151	2.6341	1.7823	1.7628		3.4447	3.5312
H8	1.9435	2.6882	1.0211	3.1880	2.4584	3.4447	3.4447		3.3228
H9	1.9279	3.2199	2.3096	0.9801	4.0541	3.5312	3.5312	3.3228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.150	C1	C2	H6	109.999
C1	C2	H7	109.999	C1	N3	H8	114.874
C1	O4	H9	108.599	C2	C1	N3	130.431
C2	C1	O4	110.975	N3	C1	O4	118.593
H5	C2	H6	109.184	H5	C2	H7	109.184
H6	C2	H7	107.236

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

using model chemistry: B3PW91/6-31G

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	0.371
2	C	-0.505
3	N	-0.541
4	O	-0.581
5	H	0.170
6	H	0.206
7	H	0.206
8	H	0.278
9	H	0.397

	x	y	z	Total
	1.559	-0.638	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	4.982	0.266	0.000
y	0.266	5.703	0.000
z	0.000	0.000	2.663

<r²>	75.687
(<r²>)^1/2	8.700

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

using model chemistry: B3PW91/6-31G

States and conformations

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