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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	-208.833939
Energy at 298.15K	-208.840037
HF Energy	-207.968183
Nuclear repulsion energy	117.983007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3711	86.93
2	A'	3173	3008	19.92
3	A'	3160	2996	0.51
4	A'	3080	2920	16.30
5	A'	1782	1690	2.01
6	A'	1517	1438	9.40
7	A'	1483	1406	9.06
8	A'	1431	1357	20.11
9	A'	1321	1253	53.99
10	A'	1180	1118	3.51
11	A'	1054	999	117.67
12	A'	932	884	8.58
13	A'	578	548	13.78
14	A'	330	313	2.25
15	A"	3125	2963	14.00
16	A"	1515	1437	7.45
17	A"	1114	1056	2.21
18	A"	945	896	8.59
19	A"	397	376	127.50
20	A"	297	282	1.66
21	A"	214	203	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.289	1.300	0.000
C2	0.000	0.558	0.000
N3	0.008	-0.707	0.000
O4	1.302	-1.205	0.000
H5	1.162	-2.150	0.000
H6	-2.119	0.604	0.000
H7	-1.358	1.938	0.877
H8	-1.358	1.938	-0.877
H9	0.931	1.111	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4869	2.3888	3.6033	4.2317	1.0838	1.0872	1.0872	2.2273
C2	1.4869		1.2643	2.1913	2.9466	2.1198	2.1258	2.1258	1.0827
N3	2.3888	1.2643		1.3867	1.8482	2.4985	3.1032	3.1032	2.0382
O4	3.6033	2.1913	1.3867		0.9555	3.8700	4.2099	4.2099	2.3452
H5	4.2317	2.9466	1.8482	0.9555		4.2838	4.8820	4.8820	3.2691
H6	1.0838	2.1198	2.4985	3.8700	4.2838		1.7693	1.7693	3.0919
H7	1.0872	2.1258	3.1032	4.2099	4.8820	1.7693		1.7543	2.5868
H8	1.0872	2.1258	3.1032	4.2099	4.8820	1.7693	1.7543		2.5868
H9	2.2273	1.0827	2.0382	2.3452	3.2691	3.0919	2.5868	2.5868

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCSD=FULL/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	120.300	C1	C2	H9	119.343
C2	C1	H6	110.108	C2	C1	H7	110.386
C2	C1	H8	110.386	C2	N3	O4	111.425
N3	C2	H9	120.357	N3	O4	H5	102.641
H6	C1	H7	109.168	H6	C1	H8	109.168
H7	C1	H8	107.573

	hartrees
Energy at 0K	-208.833347
Energy at 298.15K
HF Energy	-207.966601
Nuclear repulsion energy	120.536674

Atom	x (Å)	y (Å)	z (Å)
C1	-1.440	0.477	0.000
C2	0.000	0.858	0.000
N3	1.012	0.092	0.000
O4	0.653	-1.258	0.000
H5	1.506	-1.689	0.000
H6	-1.566	-0.596	0.000
H7	-1.931	0.895	0.876
H8	-1.931	0.895	-0.876
H9	0.258	1.904	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4895	2.4818	2.7189	3.6570	1.0807	1.0873	1.0873	2.2178
C2	1.4895		1.2691	2.2144	2.9592	2.1365	2.1205	2.1205	1.0775
N3	2.4818	1.2691		1.3963	1.8483	2.6671	3.1734	3.1734	1.9632
O4	2.7189	2.2144	1.3963		0.9559	2.3151	3.4755	3.4755	3.1868
H5	3.6570	2.9592	1.8483	0.9559		3.2602	4.3884	4.3884	3.8042
H6	1.0807	2.1365	2.6671	2.3151	3.2602		1.7675	1.7675	3.0944
H7	1.0873	2.1205	3.1734	3.4755	4.3884	1.7675		1.7513	2.5642
H8	1.0873	2.1205	3.1734	3.4755	4.3884	1.7675	1.7513		2.5642
H9	2.2178	1.0775	1.9632	3.1868	3.8042	3.0944	2.5642	2.5642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.044	C1	C2	H9	118.644
C2	C1	H6	111.468	C2	C1	H7	109.769
C2	C1	H8	109.769	C2	N3	O4	112.273
N3	C2	H9	113.313	N3	O4	H5	101.954
H6	C1	H7	109.226	H6	C1	H8	109.226
H7	C1	H8	107.285

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)