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	hartrees
Energy at 0K	-209.029775
Energy at 298.15K	-209.036019
HF Energy	-209.029775
Nuclear repulsion energy	121.175961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3604	35.76
2	A'	3441	3412	4.63
3	A'	3080	3054	8.91
4	A'	2980	2956	5.67
5	A'	1679	1665	225.68
6	A'	1432	1421	24.46
7	A'	1384	1373	57.67
8	A'	1335	1324	0.86
9	A'	1215	1205	88.52
10	A'	1059	1051	159.60
11	A'	975	967	43.76
12	A'	852	845	2.10
13	A'	533	529	37.93
14	A'	410	406	1.75
15	A"	3041	3017	4.13
16	A"	1421	1409	9.46
17	A"	1023	1014	4.83
18	A"	809	803	20.78
19	A"	618	613	112.72
20	A"	510	506	15.74
21	A"	117	116	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.943	-1.039	0.000
N3	0.253	1.381	0.000
O4	-1.297	-0.283	0.000
H5	1.986	-0.704	0.000
H6	0.765	-1.667	0.883
H7	0.765	-1.667	-0.883
H8	1.261	1.556	0.000
H9	-1.831	0.537	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5017	1.2765	1.3612	2.1535	2.1435	2.1435	1.9047	1.8754
C2	1.5017		2.5161	2.3648	1.0947	1.0988	1.0988	2.6150	3.1901
N3	1.2765	2.5161		2.2739	2.7107	3.2145	3.2145	1.0234	2.2484
O4	1.3612	2.3648	2.2739		3.3098	2.6364	2.6364	3.1511	0.9774
H5	2.1535	1.0947	2.7107	3.3098		1.7884	1.7884	2.3740	4.0128
H6	2.1435	1.0988	3.2145	2.6364	1.7884		1.7670	3.3795	3.5177
H7	2.1435	1.0988	3.2145	2.6364	1.7884	1.7670		3.3795	3.5177
H8	1.9047	2.6150	1.0234	3.1511	2.3740	3.3795	3.3795		3.2560
H9	1.8754	3.1901	2.2484	0.9774	4.0128	3.5177	3.5177	3.2560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.109	C1	C2	H6	110.059
C1	C2	H7	110.059	C1	N3	H8	111.340
C1	O4	H9	105.448	C2	C1	N3	129.644
C2	C1	O4	111.291	N3	C1	O4	119.065
H5	C2	H6	109.240	H5	C2	H7	109.240
H6	C2	H7	107.038

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.819
2	C	-0.172
3	N	-0.918
4	O	-0.554
5	H	0.128
6	H	0.137
7	H	0.137
8	H	0.168
9	H	0.254

	x	y	z	Total
	1.122	-1.141	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	6.528	0.035	0.000
y	0.035	7.236	0.000
z	0.000	0.000	4.551

<r²>	75.611
(<r²>)^1/2	8.695

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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