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	hartrees
Energy at 0K	-207.111112
Energy at 298.15K	-207.117056
HF Energy	-206.723615
Nuclear repulsion energy	118.183946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3407	26.79
2	A'	3257	3031	3.32
3	A'	3227	3003	13.80
4	A'	3124	2907	9.95
5	A'	1768	1645	5.44
6	A'	1595	1484	11.88
7	A'	1507	1403	18.94
8	A'	1436	1336	0.98
9	A'	1383	1287	70.70
10	A'	1192	1109	21.31
11	A'	958	892	58.73
12	A'	914	850	8.23
13	A'	679	632	13.86
14	A'	328	305	2.92
15	A"	3171	2951	13.40
16	A"	1615	1502	13.62
17	A"	1165	1084	0.36
18	A"	925	861	10.32
19	A"	485	451	13.85
20	A"	335	312	155.31
21	A"	38	36	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.468	0.000
C2	0.000	0.884	0.000
N3	1.034	0.131	0.000
O4	0.644	-1.294	0.000
H5	1.523	-1.735	0.000
H6	-1.525	-0.616	0.000
H7	-1.954	0.869	0.884
H8	-1.954	0.869	-0.884
H9	0.222	1.945	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5099	2.5087	2.7383	3.7012	1.0860	1.0933	1.0933	2.2322
C2	1.5099		1.2794	2.2714	3.0291	2.1386	2.1449	2.1449	1.0839
N3	2.5087	1.2794		1.4776	1.9285	2.6660	3.2027	3.2027	1.9872
O4	2.7383	2.2714	1.4776		0.9828	2.2730	3.4946	3.4946	3.2663
H5	3.7012	3.0291	1.9285	0.9828		3.2469	4.4328	4.4328	3.9024
H6	1.0860	2.1386	2.6660	2.2730	3.2469		1.7803	1.7803	3.0997
H7	1.0933	2.1449	3.2027	3.4946	4.4328	1.7803		1.7688	2.5839
H8	1.0933	2.1449	3.2027	3.4946	4.4328	1.7803	1.7688		2.5839
H9	2.2322	1.0839	1.9872	3.2663	3.9024	3.0997	2.5839	2.5839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.967	C1	C2	H9	117.830
C2	C1	H6	109.864	C2	C1	H7	109.929
C2	C1	H8	109.929	C2	N3	O4	110.738
N3	C2	H9	114.204	N3	O4	H5	101.309
H6	C1	H7	109.555	H6	C1	H8	109.555
H7	C1	H8	107.981

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CID/3-21G*

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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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)