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

	hartrees
Energy at 0K	-208.239778
Energy at 298.15K	-208.245601
HF Energy	-207.822095
Nuclear repulsion energy	113.368237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3514	41.70
2	A	3152	3043	27.00
3	A	3135	3027	2.70
4	A	3026	2921	22.85
5	A	1606	1550	4.60
6	A	1526	1473	8.07
7	A	1466	1416	7.45
8	A	1386	1338	15.15
9	A	1241	1198	52.44
10	A	1160	1119	11.82
11	A	968	935	46.56
12	A	816	788	32.33
13	A	522	504	23.94
14	A	300	290	1.64
15	A	3118	3010	25.24
16	A	1522	1469	13.80
17	A	1107	1068	0.76
18	A	901	870	23.78
19	A	362	350	202.69
20	A	268	258	6.03
21	A	195	188	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.371	0.000
C2	0.000	0.582	0.000
N3	-0.050	-0.736	0.000
O4	1.359	-1.270	0.000
H5	1.218	-2.247	0.000
H6	-2.166	0.686	0.000
H7	-1.360	2.019	0.893
H8	-1.360	2.019	-0.893
H9	0.965	1.108	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5231	2.4513	3.7497	4.4095	1.1022	1.1046	1.1046	2.2833
C2	1.5231		1.3191	2.2973	3.0801	2.1683	2.1703	2.1703	1.0993
N3	2.4513	1.3191		1.5067	1.9724	2.5490	3.1783	3.1783	2.1052
O4	3.7497	2.2973	1.5067		0.9870	4.0308	4.3595	4.3595	2.4107
H5	4.4095	3.0801	1.9724	0.9870		4.4775	5.0634	5.0634	3.3647
H6	1.1022	2.1683	2.5490	4.0308	4.4775		1.7957	1.7957	3.1595
H7	1.1046	2.1703	3.1783	4.3595	5.0634	1.7957		1.7859	2.6519
H8	1.1046	2.1703	3.1783	4.3595	5.0634	1.7957	1.7859		2.6519
H9	2.2833	1.0993	2.1052	2.4107	3.3647	3.1595	2.6519	2.6519

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/SDD

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	119.020	C1	C2	H9	120.218
C2	C1	H6	110.342	C2	C1	H7	110.355
C2	C1	H8	110.355	C2	N3	O4	108.590
N3	C2	H9	120.762	N3	O4	H5	102.543
H6	C1	H7	108.927	H6	C1	H8	108.927
H7	C1	H8	107.877

	hartrees
Energy at 0K	-208.240690
Energy at 298.15K
HF Energy	-207.822223
Nuclear repulsion energy	115.922666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3515	42.78
2	A'	3185	3075	20.09
3	A'	3171	3061	0.86
4	A'	3031	2925	19.20
5	A'	1622	1565	0.19
6	A'	1524	1471	14.58
7	A'	1457	1407	19.08
8	A'	1360	1312	0.15
9	A'	1286	1242	68.85
10	A'	1155	1115	20.32
11	A'	919	887	27.71
12	A'	795	767	48.64
13	A'	636	614	21.11
14	A'	296	286	3.20
15	A"	3117	3008	23.14
16	A"	1534	1480	16.14
17	A"	1100	1062	1.23
18	A"	861	831	18.48
19	A"	466	449	40.01
20	A"	376	363	154.06
21	A"	32i	31i	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	0.510	0.000
C2	0.000	0.899	0.000
N3	1.061	0.111	0.000
O4	0.645	-1.334	0.000
H5	1.516	-1.797	0.000
H6	-1.593	-0.582	0.000
H7	-1.971	0.931	0.893
H8	-1.971	0.931	-0.893
H9	0.277	1.959	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5245	2.5664	2.8088	3.7770	1.0989	1.1049	1.1049	2.2729
C2	1.5245		1.3214	2.3234	3.0928	2.1748	2.1641	2.1641	1.0964
N3	2.5664	1.3214		1.5031	1.9615	2.7427	3.2654	3.2654	2.0081
O4	2.8088	2.3234	1.5031		0.9869	2.3603	3.5732	3.5732	3.3135
H5	3.7770	3.0928	1.9615	0.9869		3.3378	4.5166	4.5166	3.9558
H6	1.0989	2.1748	2.7427	2.3603	3.3378		1.7971	1.7971	3.1552
H7	1.1049	2.1641	3.2654	3.5732	4.5166	1.7971		1.7853	2.6283
H8	1.1049	2.1641	3.2654	3.5732	4.5166	1.7971	1.7853		2.6283
H9	2.2729	1.0964	2.0081	3.3135	3.9558	3.1552	2.6283	2.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.648	C1	C2	H9	119.376
C2	C1	H6	110.952	C2	C1	H7	109.753
C2	C1	H8	109.753	C2	N3	O4	110.522
N3	C2	H9	111.976	N3	O4	H5	101.949
H6	C1	H7	109.268	H6	C1	H8	109.268
H7	C1	H8	107.784

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)