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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	-208.573997
Energy at 298.15K	-208.580016
HF Energy	-207.903472
Nuclear repulsion energy	116.674034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3702	82.34
2	A	3174	3045	13.57
3	A	3143	3015	10.80
4	A	3062	2938	21.42
5	A	1750	1679	2.38
6	A	1485	1424	9.64
7	A	1463	1404	12.73
8	A	1405	1348	17.81
9	A	1294	1241	50.76
10	A	1161	1114	2.90
11	A	1034	992	102.75
12	A	916	879	10.72
13	A	568	545	13.63
14	A	324	311	1.90
15	A	3135	3007	17.47
16	A	1480	1420	6.74
17	A	1079	1035	1.20
18	A	909	872	8.42
19	A	392	376	127.30
20	A	285	274	3.04
21	A	205	197	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	1.304	0.000
C2	0.000	0.565	0.000
N3	0.005	-0.721	0.000
O4	1.326	-1.202	0.000
H5	1.187	-2.158	0.000
H6	-2.146	0.586	0.000
H7	-1.390	1.953	0.892
H8	-1.390	1.953	-0.892
H9	0.951	1.123	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5038	2.4146	3.6370	4.2679	1.1022	1.1055	1.1055	2.2680
C2	1.5038		1.2858	2.2092	2.9699	2.1464	2.1574	2.1574	1.1030
N3	2.4146	1.2858		1.4055	1.8600	2.5178	3.1452	3.1452	2.0725
O4	3.6370	2.2092	1.4055		0.9656	3.9059	4.2576	4.2576	2.3553
H5	4.2679	2.9699	1.8600	0.9656		4.3173	4.9327	4.9327	3.2893
H6	1.1022	2.1464	2.5178	3.9059	4.3173		1.7980	1.7980	3.1436
H7	1.1055	2.1574	3.1452	4.2576	4.9327	1.7980		1.7830	2.6394
H8	1.1055	2.1574	3.1452	4.2576	4.9327	1.7980	1.7830		2.6394
H9	2.2680	1.1030	2.0725	2.3553	3.2893	3.1436	2.6394	2.6394

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/cc-pVDZ

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	119.687	C1	C2	H9	120.145
C2	C1	H6	109.938	C2	C1	H7	110.616
C2	C1	H8	110.616	C2	N3	O4	110.262
N3	C2	H9	120.168	N3	O4	H5	101.723
H6	C1	H7	109.056	H6	C1	H8	109.056
H7	C1	H8	107.501

	hartrees
Energy at 0K	-208.573316
Energy at 298.15K
HF Energy	-207.902144
Nuclear repulsion energy	119.156951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3706	85.45
2	A'	3209	3079	7.56
3	A'	3192	3062	7.59
4	A'	3069	2944	16.32
5	A'	1758	1687	6.80
6	A'	1481	1421	16.02
7	A'	1416	1359	21.55
8	A'	1394	1337	31.59
9	A'	1346	1292	24.96
10	A'	1155	1108	7.93
11	A'	951	913	104.16
12	A'	926	888	3.85
13	A'	671	644	12.54
14	A'	320	307	1.31
15	A"	3136	3009	14.98
16	A"	1491	1430	7.91
17	A"	1066	1023	0.91
18	A"	867	832	10.35
19	A"	491	471	31.26
20	A"	375	360	89.15
21	A"	18i	17i	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.480	0.000
C2	0.000	0.866	0.000
N3	1.029	0.090	0.000
O4	0.656	-1.267	0.000
H5	1.520	-1.698	0.000
H6	-1.579	-0.612	0.000
H7	-1.958	0.902	0.891
H8	-1.958	0.902	-0.891
H9	0.266	1.932	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5076	2.5166	2.7419	3.6888	1.0990	1.1054	1.1054	2.2534
C2	1.5076		1.2888	2.2313	2.9807	2.1632	2.1512	2.1512	1.0987
N3	2.5166	1.2888		1.4067	1.8542	2.7011	3.2208	3.2208	1.9939
O4	2.7419	2.2313	1.4067		0.9654	2.3294	3.5114	3.5114	3.2224
H5	3.6888	2.9807	1.8542	0.9654		3.2839	4.4327	4.4327	3.8406
H6	1.0990	2.1632	2.7011	2.3294	3.2839		1.7972	1.7972	3.1429
H7	1.1054	2.1512	3.2208	3.5114	4.4327	1.7972		1.7813	2.6074
H8	1.1054	2.1512	3.2208	3.5114	4.4327	1.7972	1.7813		2.6074
H9	2.2534	1.0987	1.9939	3.2224	3.8406	3.1429	2.6074	2.6074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.134	C1	C2	H9	118.839
C2	C1	H6	111.211	C2	C1	H7	109.867
C2	C1	H8	109.867	C2	N3	O4	111.670
N3	C2	H9	113.028	N3	O4	H5	101.192
H6	C1	H7	109.226	H6	C1	H8	109.226
H7	C1	H8	107.358

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)