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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3656	79.35
2	A	3198	3029	9.94
3	A	3155	2988	11.39
4	A	3083	2920	15.85
5	A	1717	1626	1.17
6	A	1527	1446	13.40
7	A	1484	1405	10.98
8	A	1437	1361	38.23
9	A	1311	1242	51.14
10	A	1178	1116	2.98
11	A	1043	988	117.03
12	A	931	882	8.50
13	A	577	546	15.97
14	A	329	312	2.06
15	A	3159	2992	13.81
16	A	1518	1438	11.72
17	A	1096	1038	0.69
18	A	914	865	13.04
19	A	409	387	166.80
20	A	287	272	3.26
21	A	199	189	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.304	1.294	0.000
C2	0.000	0.568	0.000
N3	0.008	-0.712	0.000
O4	1.318	-1.200	0.000
H5	1.189	-2.152	0.000
H6	-2.126	0.579	0.000
H7	-1.391	1.936	0.881
H8	-1.391	1.936	-0.881
H9	0.945	1.116	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4925	2.3978	3.6188	4.2535	1.0900	1.0933	1.0933	2.2561
C2	1.4925		1.2808	2.2054	2.9688	2.1262	2.1403	2.1403	1.0921
N3	2.3978	1.2808		1.3972	1.8619	2.4945	3.1220	3.1220	2.0543
O4	3.6188	2.2054	1.3972		0.9601	3.8760	4.2364	4.2364	2.3459
H5	4.2535	2.9688	1.8619	0.9601		4.2950	4.9134	4.9134	3.2767
H6	1.0900	2.1262	2.4945	3.8760	4.2950		1.7771	1.7771	3.1178
H7	1.0933	2.1403	3.1220	4.2364	4.9134	1.7771		1.7623	2.6279
H8	1.0933	2.1403	3.1220	4.2364	4.9134	1.7771	1.7623		2.6279
H9	2.2561	1.0921	2.0543	2.3459	3.2767	3.1178	2.6279	2.6279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.473	C1	C2	H9	120.809
C2	C1	H6	109.852	C2	C1	H7	110.789
C2	C1	H8	110.789	C2	N3	O4	110.802
N3	C2	H9	119.717	N3	O4	H5	102.761
H6	C1	H7	108.969	H6	C1	H8	108.969
H7	C1	H8	107.408

	hartrees
Energy at 0K	-208.643157
Energy at 298.15K
HF Energy	-207.928010
Nuclear repulsion energy	119.908245

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3659	80.57
2	A'	3229	3059	4.85
3	A'	3211	3041	6.69
4	A'	3090	2926	11.62
5	A'	1724	1633	2.51
6	A'	1523	1442	22.60
7	A'	1445	1369	29.09
8	A'	1419	1344	32.80
9	A'	1362	1290	38.74
10	A'	1173	1111	8.56
11	A'	966	915	118.43
12	A'	936	886	0.51
13	A'	684	648	13.36
14	A'	321	304	1.89
15	A"	3160	2993	11.68
16	A"	1528	1448	13.19
17	A"	1084	1027	0.57
18	A"	866	820	17.38
19	A"	503	476	51.97
20	A"	398	377	104.54
21	A"	76i	72i	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.484	0.000
C2	0.000	0.865	0.000
N3	1.020	0.085	0.000
O4	0.651	-1.262	0.000
H5	1.500	-1.708	0.000
H6	-1.565	-0.596	0.000
H7	-1.944	0.899	0.880
H8	-1.944	0.899	-0.880
H9	0.279	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	2.4981	2.7283	3.6723	1.0869	1.0932	1.0932	2.2418
C2	1.4952		1.2845	2.2249	2.9790	2.1416	2.1340	2.1340	1.0872
N3	2.4981	1.2845		1.3973	1.8565	2.6739	3.1974	3.1974	1.9755
O4	2.7283	2.2249	1.3973		0.9598	2.3137	3.4895	3.4895	3.2001
H5	3.6723	2.9790	1.8565	0.9598		3.2611	4.4085	4.4085	3.8247
H6	1.0869	2.1416	2.6739	2.3137	3.2611		1.7761	1.7761	3.1167
H7	1.0932	2.1340	3.1974	3.4895	4.4085	1.7761		1.7606	2.5980
H8	1.0932	2.1340	3.1974	3.4895	4.4085	1.7761	1.7606		2.5980
H9	2.2418	1.0872	1.9755	3.2001	3.8247	3.1167	2.5980	2.5980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.819	C1	C2	H9	119.645
C2	C1	H6	111.090	C2	C1	H7	110.096
C2	C1	H8	110.096	C2	N3	O4	112.054
N3	C2	H9	112.535	N3	O4	H5	102.339
H6	C1	H7	109.106	H6	C1	H8	109.106
H7	C1	H8	107.259

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)