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	hartrees
Energy at 0K	-206.101069
Energy at 298.15K	-206.106803
HF Energy	-206.020339
Nuclear repulsion energy	116.699046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3771	11.71
2	A'	3536	3536	0.34
3	A'	3466	3466	9.64
4	A'	3345	3345	0.47
5	A'	1739	1739	0.16
6	A'	1684	1684	5.40
7	A'	1568	1568	4.57
8	A'	1509	1509	24.13
9	A'	1429	1429	27.94
10	A'	1223	1223	4.60
11	A'	1085	1085	52.14
12	A'	981	981	1.16
13	A'	673	673	5.82
14	A'	288	288	0.54
15	A"	3502	3502	0.32
16	A"	1691	1691	5.33
17	A"	1147	1147	0.05
18	A"	864	864	6.24
19	A"	493	493	22.59
20	A"	381	381	41.73
21	A"	55	55	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.481	0.000
C2	0.000	0.896	0.000
N3	1.068	0.099	0.000
O4	0.638	-1.291	0.000
H5	1.562	-1.734	0.000
H6	-1.557	-0.615	0.000
H7	-1.986	0.879	0.891
H8	-1.986	0.879	-0.891
H9	0.239	1.971	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5326	2.5722	2.7576	3.7593	1.0992	1.1019	1.1019	2.2718
C2	1.5326		1.3330	2.2781	3.0591	2.1701	2.1773	2.1773	1.1018
N3	2.5722	1.3330		1.4550	1.8983	2.7212	3.2765	3.2765	2.0482
O4	2.7576	2.2781	1.4550		1.0252	2.2968	3.5200	3.5200	3.2868
H5	3.7593	3.0591	1.8983	1.0252		3.3142	4.4964	4.4964	3.9349
H6	1.0992	2.1701	2.7212	2.2968	3.3142		1.7922	1.7922	3.1494
H7	1.1019	2.1773	3.2765	3.5200	4.4964	1.7922		1.7824	2.6344
H8	1.1019	2.1773	3.2765	3.5200	4.4964	1.7922	1.7824		2.6344
H9	2.2718	1.1018	2.0482	3.2868	3.9349	3.1494	2.6344	2.6344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.555	C1	C2	H9	118.246
C2	C1	H6	110.000	C2	C1	H7	110.402
C2	C1	H8	110.402	C2	N3	O4	109.511
N3	C2	H9	114.198	N3	O4	H5	98.392
H6	C1	H7	109.021	H6	C1	H8	109.021
H7	C1	H8	107.949

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)