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	hartrees
Energy at 0K	-209.013273
Energy at 298.15K	-209.019186
HF Energy	-208.769218
Nuclear repulsion energy	119.822323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3880	98.28
2	A'	3192	3192	8.38
3	A'	3175	3175	5.30
4	A'	3060	3060	13.79
5	A'	1726	1726	6.83
6	A'	1496	1496	17.75
7	A'	1420	1420	16.95
8	A'	1386	1386	29.97
9	A'	1348	1348	44.25
10	A'	1156	1156	9.55
11	A'	940	940	120.91
12	A'	919	919	14.72
13	A'	680	680	13.04
14	A'	318	318	1.44
15	A"	3114	3114	15.10
16	A"	1504	1504	10.28
17	A"	1074	1074	0.78
18	A"	869	869	13.38
19	A"	503	503	39.60
20	A"	391	391	90.56
21	A"	6	6	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.483	0.000
C2	0.000	0.864	0.000
N3	1.017	0.090	0.000
O4	0.655	-1.267	0.000
H5	1.513	-1.696	0.000
H6	-1.568	-0.597	0.000
H7	-1.944	0.900	0.880
H8	-1.944	0.900	-0.880
H9	0.270	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4960	2.7352	3.6760	1.0865	1.0933	1.0933	2.2369
C2	1.4969		1.2780	2.2293	2.9738	2.1433	2.1341	2.1341	1.0862
N3	2.4960	1.2780		1.4053	1.8541	2.6756	3.1937	3.1937	1.9727
O4	2.7352	2.2293	1.4053		0.9597	2.3218	3.4964	3.4964	3.2064
H5	3.6760	2.9738	1.8541	0.9597		3.2716	4.4122	4.4122	3.8202
H6	1.0865	2.1433	2.6756	2.3218	3.2716		1.7770	1.7770	3.1136
H7	1.0933	2.1341	3.1937	3.4964	4.4122	1.7770		1.7602	2.5897
H8	1.0933	2.1341	3.1937	3.4964	4.4122	1.7770	1.7602		2.5897
H9	2.2369	1.0862	1.9727	3.2064	3.8202	3.1136	2.5897	2.5897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.010	C1	C2	H9	119.130
C2	C1	H6	111.132	C2	C1	H7	109.985
C2	C1	H8	109.985	C2	N3	O4	112.280
N3	C2	H9	112.860	N3	O4	H5	101.590
H6	C1	H7	109.216	H6	C1	H8	109.216
H7	C1	H8	107.220

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)