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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-208.543270
Energy at 298.15K	-208.549296
HF Energy	-207.893845
Nuclear repulsion energy	117.109415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3626	77.15
2	A	3254	3040	9.21
3	A	3211	3001	9.96
4	A	3132	2926	14.89
5	A	1724	1610	0.73
6	A	1546	1444	5.91
7	A	1481	1384	1.58
8	A	1435	1341	22.55
9	A	1303	1217	62.60
10	A	1185	1108	4.97
11	A	1032	964	101.64
12	A	930	869	16.30
13	A	570	533	15.78
14	A	326	305	1.85
15	A	3215	3004	13.60
16	A	1540	1439	7.40
17	A	1107	1035	0.71
18	A	923	862	10.48
19	A	399	373	144.19
20	A	286	267	3.65
21	A	202	189	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.300	1.298	0.000
C2	0.000	0.570	0.000
N3	-0.003	-0.715	0.000
O4	1.324	-1.203	0.000
H5	1.180	-2.157	0.000
H6	-2.121	0.587	0.000
H7	-1.384	1.936	0.878
H8	-1.384	1.936	-0.878
H9	0.940	1.115	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4898	2.3942	3.6241	4.2527	1.0860	1.0890	1.0890	2.2472
C2	1.4898		1.2845	2.2119	2.9710	2.1206	2.1340	2.1340	1.0869
N3	2.3942	1.2845		1.4136	1.8655	2.4855	3.1155	3.1155	2.0588
O4	3.6241	2.2119	1.4136		0.9650	3.8813	4.2372	4.2372	2.3492
H5	4.2527	2.9710	1.8655	0.9650		4.2922	4.9092	4.9092	3.2808
H6	1.0860	2.1206	2.4855	3.8813	4.2922		1.7706	1.7706	3.1059
H7	1.0890	2.1340	3.1155	4.2372	4.9092	1.7706		1.7564	2.6165
H8	1.0890	2.1340	3.1155	4.2372	4.9092	1.7706	1.7564		2.6165
H9	2.2472	1.0869	2.0588	2.3492	3.2808	3.1059	2.6165	2.6165

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.121	C1	C2	H9	120.611
C2	C1	H6	109.835	C2	C1	H7	110.730
C2	C1	H8	110.730	C2	N3	O4	110.036
N3	C2	H9	120.268	N3	O4	H5	101.635
H6	C1	H7	108.993	H6	C1	H8	108.993
H7	C1	H8	107.500

	hartrees
Energy at 0K	-208.542684
Energy at 298.15K
HF Energy	-207.892560
Nuclear repulsion energy	119.673784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3883	3628	78.98
2	A'	3283	3068	4.17
3	A'	3259	3045	9.38
4	A'	3139	2933	10.95
5	A'	1733	1620	2.09
6	A'	1541	1440	9.45
7	A'	1456	1361	12.86
8	A'	1399	1307	15.85
9	A'	1356	1267	63.72
10	A'	1180	1103	9.60
11	A'	957	894	77.61
12	A'	934	873	33.21
13	A'	678	633	13.58
14	A'	321	299	1.68
15	A"	3217	3006	11.25
16	A"	1550	1448	8.92
17	A"	1095	1024	0.55
18	A"	878	821	11.79
19	A"	495	462	38.32
20	A"	380	355	96.96
21	A"	81i	75i	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.485	0.000
C2	0.000	0.867	0.000
N3	1.026	0.090	0.000
O4	0.642	-1.270	0.000
H5	1.502	-1.706	0.000
H6	-1.560	-0.592	0.000
H7	-1.937	0.899	0.878
H8	-1.937	0.899	-0.878
H9	0.270	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4923	2.5000	2.7252	3.6710	1.0832	1.0889	1.0889	2.2318
C2	1.4923		1.2873	2.2320	2.9802	2.1356	2.1268	2.1268	1.0829
N3	2.5000	1.2873		1.4137	1.8585	2.6740	3.1945	3.1945	1.9762
O4	2.7252	2.2320	1.4137		0.9648	2.3036	3.4823	3.4823	3.2080
H5	3.6710	2.9802	1.8585	0.9648		3.2587	4.4032	4.4032	3.8262
H6	1.0832	2.1356	2.6740	2.3036	3.2587		1.7703	1.7703	3.1043
H7	1.0889	2.1268	3.1945	3.4823	4.4032	1.7703		1.7551	2.5841
H8	1.0889	2.1268	3.1945	3.4823	4.4032	1.7703	1.7551		2.5841
H9	2.2318	1.0829	1.9762	3.2080	3.8262	3.1043	2.5841	2.5841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.013	C1	C2	H9	119.294
C2	C1	H6	111.042	C2	C1	H7	109.985
C2	C1	H8	109.985	C2	N3	O4	111.376
N3	C2	H9	112.693	N3	O4	H5	101.088
H6	C1	H7	109.180	H6	C1	H8	109.180
H7	C1	H8	107.388

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)