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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	-208.593961
Energy at 298.15K	-208.599999
HF Energy	-207.930022
Nuclear repulsion energy	117.399047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3714	56.26
2	A	3158	3017	15.75
3	A	3134	2993	8.39
4	A	3052	2915	17.31
5	A	1780	1701	2.04
6	A	1523	1454	16.80
7	A	1501	1433	18.27
8	A	1444	1379	32.88
9	A	1331	1271	47.08
10	A	1178	1125	3.17
11	A	1070	1022	108.11
12	A	939	897	3.04
13	A	581	555	15.28
14	A	332	317	1.72
15	A	3118	2978	17.74
16	A	1510	1443	10.76
17	A	1102	1053	1.20
18	A	920	878	12.68
19	A	394	376	165.15
20	A	290	277	3.80
21	A	192	183	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.306	1.299	0.000
C2	0.000	0.561	0.000
N3	0.010	-0.713	0.000
O4	1.317	-1.200	0.000
H5	1.198	-2.150	0.000
H6	-2.136	0.588	0.000
H7	-1.388	1.942	0.884
H8	-1.388	1.942	-0.884
H9	0.945	1.112	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4997	2.4040	3.6217	4.2616	1.0929	1.0963	1.0963	2.2584
C2	1.4997		1.2742	2.1983	2.9638	2.1365	2.1482	2.1482	1.0939
N3	2.4040	1.2742		1.3939	1.8642	2.5103	3.1282	3.1282	2.0507
O4	3.6217	2.1983	1.3939		0.9577	3.8883	4.2384	4.2384	2.3413
H5	4.2616	2.9638	1.8642	0.9577		4.3146	4.9206	4.9206	3.2718
H6	1.0929	2.1365	2.5103	3.8883	4.3146		1.7816	1.7816	3.1255
H7	1.0963	2.1482	3.1282	4.2384	4.9206	1.7816		1.7677	2.6291
H8	1.0963	2.1482	3.1282	4.2384	4.9206	1.7816	1.7677		2.6291
H9	2.2584	1.0939	2.0507	2.3413	3.2718	3.1255	2.6291	2.6291

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/6-311G*

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	119.921	C1	C2	H9	120.283
C2	C1	H6	109.999	C2	C1	H7	110.727
C2	C1	H8	110.727	C2	N3	O4	110.879
N3	C2	H9	119.795	N3	O4	H5	103.315
H6	C1	H7	108.934	H6	C1	H8	108.934
H7	C1	H8	107.453

	hartrees
Energy at 0K	-208.593007
Energy at 298.15K
HF Energy	-207.928746
Nuclear repulsion energy	119.925246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3719	57.59
2	A'	3195	3051	9.03
3	A'	3179	3036	6.75
4	A'	3058	2921	13.62
5	A'	1790	1709	4.08
6	A'	1519	1451	26.74
7	A'	1455	1390	42.93
8	A'	1439	1374	26.98
9	A'	1379	1317	25.79
10	A'	1174	1122	8.82
11	A'	994	950	104.38
12	A'	937	895	1.06
13	A'	689	658	12.89
14	A'	324	309	1.93
15	A"	3118	2978	15.80
16	A"	1521	1453	12.23
17	A"	1092	1042	0.85
18	A"	875	836	13.79
19	A"	497	475	39.86
20	A"	394	376	117.86
21	A"	66i	63i	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.476	0.000
C2	0.000	0.861	0.000
N3	1.019	0.090	0.000
O4	0.661	-1.257	0.000
H5	1.508	-1.703	0.000
H6	-1.576	-0.606	0.000
H7	-1.950	0.894	0.883
H8	-1.950	0.894	-0.883
H9	0.266	1.918	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5026	2.5009	2.7331	3.6761	1.0894	1.0963	1.0963	2.2433
C2	1.5026		1.2774	2.2189	2.9750	2.1535	2.1412	2.1412	1.0898
N3	2.5009	1.2774		1.3940	1.8592	2.6867	3.2000	3.2000	1.9765
O4	2.7331	2.2189	1.3940		0.9573	2.3299	3.4963	3.4963	3.1994
H5	3.6761	2.9750	1.8592	0.9573		3.2734	4.4141	4.4141	3.8283
H6	1.0894	2.1535	2.6867	2.3299	3.2734		1.7803	1.7803	3.1250
H7	1.0963	2.1412	3.2000	3.4963	4.4141	1.7803		1.7659	2.5966
H8	1.0963	2.1412	3.2000	3.4963	4.4141	1.7803	1.7659		2.5966
H9	2.2433	1.0898	1.9765	3.1994	3.8283	3.1250	2.5966	2.5966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.035	C1	C2	H9	118.985
C2	C1	H6	111.372	C2	C1	H7	109.968
C2	C1	H8	109.968	C2	N3	O4	112.252
N3	C2	H9	112.981	N3	O4	H5	102.926
H6	C1	H7	109.073	H6	C1	H8	109.073
H7	C1	H8	107.290

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)