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	hartrees
Energy at 0K	-208.937940
Energy at 298.15K	-208.943915
HF Energy	-208.725094
Nuclear repulsion energy	119.509504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3663	97.04
2	A'	3207	3074	5.42
3	A'	3186	3054	7.68
4	A'	3067	2939	14.26
5	A'	1732	1660	6.04
6	A'	1469	1408	16.91
7	A'	1402	1344	16.85
8	A'	1376	1319	30.11
9	A'	1336	1280	35.63
10	A'	1150	1102	8.48
11	A'	938	899	119.69
12	A'	923	885	16.75
13	A'	674	646	12.84
14	A'	317	304	1.24
15	A"	3129	2999	12.41
16	A"	1480	1418	8.80
17	A"	1060	1016	0.42
18	A"	863	827	11.82
19	A"	502	482	32.60
20	A"	384	368	85.36
21	A"	47	45	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.485	0.000
C2	0.000	0.865	0.000
N3	1.022	0.087	0.000
O4	0.653	-1.268	0.000
H5	1.517	-1.699	0.000
H6	-1.571	-0.603	0.000
H7	-1.952	0.905	0.886
H8	-1.952	0.905	-0.886
H9	0.273	1.925	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4982	2.5034	2.7366	3.6836	1.0950	1.1017	1.1017	2.2451
C2	1.4982		1.2844	2.2299	2.9791	2.1503	2.1435	2.1435	1.0950
N3	2.5034	1.2844		1.4045	1.8538	2.6840	3.2091	3.2091	1.9847
O4	2.7366	2.2299	1.4045		0.9661	2.3209	3.5056	3.5056	3.2152
H5	3.6836	2.9791	1.8538	0.9661		3.2769	4.4272	4.4272	3.8319
H6	1.0950	2.1503	2.6840	2.3209	3.2769		1.7906	1.7906	3.1295
H7	1.1017	2.1435	3.2091	3.5056	4.4272	1.7906		1.7713	2.6023
H8	1.1017	2.1435	3.2091	3.5056	4.4272	1.7906	1.7713		2.6023
H9	2.2451	1.0950	1.9847	3.2152	3.8319	3.1295	2.6023	2.6023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.068	C1	C2	H9	119.121
C2	C1	H6	111.082	C2	C1	H7	110.129
C2	C1	H8	110.129	C2	N3	O4	111.979
N3	C2	H9	112.811	N3	O4	H5	101.269
H6	C1	H7	109.198	H6	C1	H8	109.198
H7	C1	H8	107.008

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)