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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3558	44.50
2	A	3726	3441	46.35
3	A	3292	3041	5.22
4	A	3237	2990	11.30
5	A	3165	2924	5.30
6	A	1924	1777	350.55
7	A	1720	1589	121.62
8	A	1573	1453	9.14
9	A	1567	1447	9.20
10	A	1505	1390	94.83
11	A	1425	1317	98.28
12	A	1197	1105	0.53
13	A	1122	1036	7.20
14	A	1040	961	8.61
15	A	899	831	0.94
16	A	666	615	25.66
17	A	581	536	22.57
18	A	533	493	14.29
19	A	435	402	5.24
20	A	287	265	290.96
21	A	40	37	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.301	-0.000
C2	-0.077	0.152	-0.004
N3	-0.996	-0.858	-0.044
O4	-0.403	1.318	0.007
H5	1.606	-0.780	0.949
H6	1.552	-1.018	-0.798
H7	2.002	0.567	-0.131
H8	-1.956	-0.604	0.101
H9	-0.733	-1.805	0.154

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.4255	2.3975	1.0905	1.0893	1.0847	3.3363	2.5862
C2	1.5112		1.3655	1.2114	2.1470	2.1569	2.1237	2.0282	2.0699
N3	2.4255	1.3655		2.2560	2.7858	2.6613	3.3200	1.0043	1.0024
O4	2.3975	1.2114	2.2560		3.0540	3.1512	2.5234	2.4730	3.1441
H5	1.0905	2.1470	2.7858	3.0540		1.7647	1.7717	3.6660	2.6750
H6	1.0893	2.1569	2.6613	3.1512	1.7647		1.7780	3.6450	2.5976
H7	1.0847	2.1237	3.3200	2.5234	1.7717	1.7780		4.1342	3.6317
H8	3.3363	2.0282	1.0043	2.4730	3.6660	3.6450	4.1342		1.7148
H9	2.5862	2.0699	1.0024	3.1441	2.6750	2.5976	3.6317	1.7148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.855	C1	C2	H9	91.099
C2	C1	H6	111.040	C2	C1	H7	108.679
C2	C1	H8	22.720	C2	N3	O4	27.060
N3	C2	H9	24.492	N3	O4	H5	61.118
H6	C1	H7	109.740	H6	C1	H8	97.654
H7	C1	H8	131.372

	hartrees
Energy at 0K	-208.424168
Energy at 298.15K
HF Energy	-207.882245
Nuclear repulsion energy	120.350103

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CID/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3942	3641	91.80
2	A'	3303	3051	8.14
3	A'	3287	3036	8.30
4	A'	3164	2923	11.99
5	A'	1878	1735	7.45
6	A'	1573	1453	14.10
7	A'	1505	1390	16.44
8	A'	1468	1356	47.19
9	A'	1429	1320	42.45
10	A'	1213	1121	10.93
11	A'	1027	948	118.27
12	A'	969	895	0.28
13	A'	705	651	13.85
14	A'	330	305	1.77
15	A"	3224	2978	14.41
16	A"	1580	1459	11.04
17	A"	1142	1055	0.59
18	A"	921	851	10.00
19	A"	510	471	27.51
20	A"	387	357	124.36
21	A"	57i	53i	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.477	0.000
C2	0.000	0.856	0.000
N3	1.013	0.092	0.000
O4	0.659	-1.256	0.000
H5	1.513	-1.697	0.000
H6	-1.574	-0.599	0.000
H7	-1.939	0.895	0.878
H8	-1.939	0.895	-0.878
H9	0.257	1.908	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4951	2.4886	2.7266	3.6716	1.0837	1.0903	1.0903	2.2249
C2	1.4951		1.2683	2.2127	2.9676	2.1437	2.1286	2.1286	1.0831
N3	2.4886	1.2683		1.3942	1.8579	2.6773	3.1819	3.1819	1.9667
O4	2.7266	2.2127	1.3942		0.9610	2.3273	3.4851	3.4851	3.1899
H5	3.6716	2.9676	1.8579	0.9610		3.2760	4.4048	4.4048	3.8176
H6	1.0837	2.1437	2.6773	2.3273	3.2760		1.7714	1.7714	3.1049
H7	1.0903	2.1286	3.1819	3.4851	4.4048	1.7714		1.7565	2.5726
H8	1.0903	2.1286	3.1819	3.4851	4.4048	1.7714	1.7565		2.5726
H9	2.2249	1.0831	1.9667	3.1899	3.8176	3.1049	2.5726	2.5726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.275	C1	C2	H9	118.428
C2	C1	H6	111.466	C2	C1	H7	109.843
C2	C1	H8	109.843	C2	N3	O4	112.331
N3	C2	H9	113.297	N3	O4	H5	102.596
H6	C1	H7	109.138	H6	C1	H8	109.138
H7	C1	H8	107.315

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)