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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	-208.776508
Energy at 298.15K	-208.782555
HF Energy	-207.967323
Nuclear repulsion energy	117.482580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3718	85.59
2	A'	3161	3021	15.14
3	A'	3141	3002	6.49
4	A'	3058	2922	16.92
5	A'	1757	1679	2.51
6	A'	1506	1439	9.22
7	A'	1470	1405	10.15
8	A'	1420	1357	18.92
9	A'	1309	1250	52.39
10	A'	1169	1117	3.31
11	A'	1040	994	113.35
12	A'	924	882	9.71
13	A'	572	546	13.93
14	A'	329	314	2.19
15	A"	3118	2980	14.82
16	A"	1502	1435	7.16
17	A"	1097	1049	1.80
18	A"	925	884	8.46
19	A"	389	372	126.05
20	A"	290	277	1.85
21	A"	204	195	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.302	0.000
C2	0.000	0.561	0.000
N3	0.011	-0.709	0.000
O4	1.309	-1.208	0.000
H5	1.169	-2.155	0.000
H6	-2.130	0.603	0.000
H7	-1.370	1.944	0.880
H8	-1.370	1.944	-0.880
H9	0.936	1.118	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4945	2.3995	3.6193	4.2476	1.0877	1.0910	1.0910	2.2405
C2	1.4945		1.2697	2.2008	2.9571	2.1307	2.1360	2.1360	1.0888
N3	2.3995	1.2697		1.3913	1.8532	2.5110	3.1170	3.1170	2.0475
O4	3.6193	2.2008	1.3913		0.9573	3.8874	4.2292	4.2292	2.3559
H5	4.2476	2.9571	1.8532	0.9573		4.3007	4.9013	4.9013	3.2814
H6	1.0877	2.1307	2.5110	3.8874	4.3007		1.7747	1.7747	3.1087
H7	1.0910	2.1360	3.1170	4.2292	4.9013	1.7747		1.7596	2.6019
H8	1.0910	2.1360	3.1170	4.2292	4.9013	1.7747	1.7596		2.6019
H9	2.2405	1.0888	2.0475	2.3559	3.2814	3.1087	2.6019	2.6019

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/cc-pVTZ

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	120.244	C1	C2	H9	119.469
C2	C1	H6	110.215	C2	C1	H7	110.440
C2	C1	H8	110.440	C2	N3	O4	111.518
N3	C2	H9	120.287	N3	O4	H5	102.630
H6	C1	H7	109.096	H6	C1	H8	109.096
H7	C1	H8	107.494

	hartrees
Energy at 0K	-208.775873
Energy at 298.15K
HF Energy	-207.965742
Nuclear repulsion energy	120.023460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3722	86.60
2	A'	3199	3056	11.14
3	A'	3185	3044	0.88
4	A'	3064	2928	12.98
5	A'	1766	1687	7.09
6	A'	1502	1435	15.28
7	A'	1428	1364	18.72
8	A'	1404	1341	32.70
9	A'	1361	1301	31.79
10	A'	1163	1111	9.15
11	A'	961	918	111.65
12	A'	927	886	1.29
13	A'	676	646	12.94
14	A'	321	306	1.40
15	A"	3121	2982	12.84
16	A"	1511	1444	7.76
17	A"	1083	1035	1.32
18	A"	883	844	11.61
19	A"	498	475	28.90
20	A"	382	365	88.22
21	A"	49i	47i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.477	0.000
C2	0.000	0.862	0.000
N3	1.018	0.094	0.000
O4	0.654	-1.262	0.000
H5	1.510	-1.693	0.000
H6	-1.571	-0.600	0.000
H7	-1.940	0.895	0.879
H8	-1.940	0.895	-0.879
H9	0.261	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4968	2.4940	2.7272	3.6673	1.0846	1.0910	1.0910	2.2313
C2	1.4968		1.2750	2.2222	2.9674	2.1460	2.1298	2.1298	1.0833
N3	2.4940	1.2750		1.4037	1.8532	2.6803	3.1879	3.1879	1.9701
O4	2.7272	2.2222	1.4037		0.9580	2.3215	3.4865	3.4865	3.1991
H5	3.6673	2.9674	1.8532	0.9580		3.2689	4.4014	4.4014	3.8158
H6	1.0846	2.1460	2.6803	2.3215	3.2689		1.7735	1.7735	3.1103
H7	1.0910	2.1298	3.1879	3.4865	4.4014	1.7735		1.7572	2.5793
H8	1.0910	2.1298	3.1879	3.4865	4.4014	1.7735	1.7572		2.5793
H9	2.2313	1.0833	1.9701	3.1991	3.8158	3.1103	2.5793	2.5793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.080	C1	C2	H9	118.854
C2	C1	H6	111.475	C2	C1	H7	109.782
C2	C1	H8	109.782	C2	N3	O4	112.020
N3	C2	H9	113.066	N3	O4	H5	101.714
H6	C1	H7	109.211	H6	C1	H8	109.211
H7	C1	H8	107.283

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)