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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	-208.567022
Energy at 298.15K	-208.573062
HF Energy	-207.904206
Nuclear repulsion energy	116.909548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3720	83.16
2	A	3184	3046	12.69
3	A	3153	3016	9.86
4	A	3071	2938	19.94
5	A	1776	1699	1.02
6	A	1490	1425	11.23
7	A	1472	1409	11.85
8	A	1411	1350	19.28
9	A	1306	1250	51.22
10	A	1165	1114	2.92
11	A	1053	1008	103.35
12	A	926	886	5.24
13	A	574	549	13.55
14	A	327	313	1.70
15	A	3145	3009	16.65
16	A	1482	1418	7.01
17	A	1084	1037	1.47
18	A	915	876	9.70
19	A	389	372	129.35
20	A	289	277	3.19
21	A	207	198	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	1.301	0.000
C2	0.000	0.563	0.000
N3	0.009	-0.719	0.000
O4	1.323	-1.199	0.000
H5	1.189	-2.154	0.000
H6	-2.146	0.583	0.000
H7	-1.392	1.949	0.891
H8	-1.392	1.949	-0.891
H9	0.950	1.122	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5037	2.4127	3.6308	4.2639	1.1018	1.1051	1.1051	2.2670
C2	1.5037		1.2820	2.2032	2.9653	2.1465	2.1574	2.1574	1.1024
N3	2.4127	1.2820		1.3989	1.8575	2.5186	3.1430	3.1430	2.0678
O4	3.6308	2.2032	1.3989		0.9641	3.9007	4.2518	4.2518	2.3508
H5	4.2639	2.9653	1.8575	0.9641		4.3150	4.9287	4.9287	3.2845
H6	1.1018	2.1465	2.5186	3.9007	4.3150		1.7968	1.7968	3.1428
H7	1.1051	2.1574	3.1430	4.2518	4.9287	1.7968		1.7821	2.6387
H8	1.1051	2.1574	3.1430	4.2518	4.9287	1.7968	1.7821		2.6387
H9	2.2670	1.1024	2.0678	2.3508	3.2845	3.1428	2.6387	2.6387

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/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	119.809	C1	C2	H9	120.107
C2	C1	H6	109.982	C2	C1	H7	110.650
C2	C1	H8	110.650	C2	N3	O4	110.462
N3	C2	H9	120.084	N3	O4	H5	102.071
H6	C1	H7	109.013	H6	C1	H8	109.013
H7	C1	H8	107.471

	hartrees
Energy at 0K	-208.566217
Energy at 298.15K	-208.572161
HF Energy	-207.902911
Nuclear repulsion energy	119.403041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3724	87.03
2	A'	3218	3079	6.66
3	A'	3199	3061	8.79
4	A'	3078	2945	15.34
5	A'	1784	1707	3.44
6	A'	1485	1421	17.76
7	A'	1424	1363	29.00
8	A'	1405	1344	27.57
9	A'	1356	1298	23.77
10	A'	1159	1109	7.85
11	A'	973	931	101.93
12	A'	934	894	0.61
13	A'	677	648	12.14
14	A'	322	308	1.47
15	A"	3147	3011	14.24
16	A"	1493	1428	8.24
17	A"	1072	1026	1.02
18	A"	874	837	10.06
19	A"	493	472	26.86
20	A"	377	361	96.27
21	A"	24	23	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.478	0.000
C2	0.000	0.864	0.000
N3	1.025	0.089	0.000
O4	0.659	-1.262	0.000
H5	1.520	-1.695	0.000
H6	-1.581	-0.614	0.000
H7	-1.957	0.900	0.890
H8	-1.957	0.900	-0.890
H9	0.264	1.930	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5071	2.5125	2.7394	3.6858	1.0986	1.1051	1.1051	2.2518
C2	1.5071		1.2849	2.2251	2.9763	2.1639	2.1506	2.1506	1.0983
N3	2.5125	1.2849		1.3995	1.8518	2.6996	3.2166	3.2166	1.9915
O4	2.7394	2.2251	1.3995		0.9639	2.3324	3.5090	3.5090	3.2155
H5	3.6858	2.9763	1.8518	0.9639		3.2846	4.4296	4.4296	3.8362
H6	1.0986	2.1639	2.6996	2.3324	3.2846		1.7960	1.7960	3.1424
H7	1.1051	2.1506	3.2166	3.5090	4.4296	1.7960		1.7803	2.6055
H8	1.1051	2.1506	3.2166	3.5090	4.4296	1.7960	1.7803		2.6055
H9	2.2518	1.0983	1.9915	3.2155	3.8362	3.1424	2.6055	2.6055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.110	C1	C2	H9	118.757
C2	C1	H6	111.323	C2	C1	H7	109.876
C2	C1	H8	109.876	C2	N3	O4	111.902
N3	C2	H9	113.132	N3	O4	H5	101.575
H6	C1	H7	109.175	H6	C1	H8	109.175
H7	C1	H8	107.323

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)