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	hartrees
Energy at 0K	-208.991454
Energy at 298.15K
HF Energy	-208.756870
Nuclear repulsion energy	119.815106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3840	67.56
2	A'	3197	3197	10.21
3	A'	3180	3180	6.66
4	A'	3065	3065	15.31
5	A'	1736	1736	6.59
6	A'	1515	1515	21.43
7	A'	1437	1437	22.55
8	A'	1412	1412	35.40
9	A'	1362	1362	39.70
10	A'	1163	1163	9.49
11	A'	942	942	114.94
12	A'	920	920	21.09
13	A'	681	681	13.87
14	A'	316	316	1.58
15	A"	3117	3117	17.79
16	A"	1523	1523	11.92
17	A"	1083	1083	0.53
18	A"	868	868	15.22
19	A"	507	507	50.39
20	A"	397	397	101.14
21	A"	41i	41i	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.484	0.000
C2	0.000	0.863	0.000
N3	1.018	0.091	0.000
O4	0.656	-1.266	0.000
H5	1.508	-1.708	0.000
H6	-1.572	-0.595	0.000
H7	-1.946	0.900	0.879
H8	-1.946	0.900	-0.879
H9	0.271	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4964	2.4961	2.7360	3.6798	1.0860	1.0930	1.0930	2.2368
C2	1.4964		1.2776	2.2285	2.9814	2.1444	2.1359	2.1359	1.0865
N3	2.4961	1.2776		1.4048	1.8650	2.6789	3.1956	3.1956	1.9715
O4	2.7360	2.2285	1.4048		0.9603	2.3266	3.4980	3.4980	3.2052
H5	3.6798	2.9814	1.8650	0.9603		3.2753	4.4170	4.4170	3.8294
H6	1.0860	2.1444	2.6789	2.3266	3.2753		1.7742	1.7742	3.1145
H7	1.0930	2.1359	3.1956	3.4980	4.4170	1.7742		1.7577	2.5924
H8	1.0930	2.1359	3.1956	3.4980	4.4170	1.7742	1.7577		2.5924
H9	2.2368	1.0865	1.9715	3.2052	3.8294	3.1145	2.5924	2.5924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.096	C1	C2	H9	119.142
C2	C1	H6	111.288	C2	C1	H7	110.179
C2	C1	H8	110.179	C2	N3	O4	112.274
N3	C2	H9	112.762	N3	O4	H5	102.468
H6	C1	H7	109.022	H6	C1	H8	109.022
H7	C1	H8	107.044

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)