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	hartrees
Energy at 0K	-208.571808
Energy at 298.15K	-208.577704
HF Energy	-207.902370
Nuclear repulsion energy	119.226328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3665	84.36
2	A'	3212	3042	7.29
3	A'	3194	3026	7.72
4	A'	3071	2910	15.98
5	A'	1767	1674	5.60
6	A'	1482	1404	16.52
7	A'	1418	1343	23.56
8	A'	1398	1324	30.48
9	A'	1349	1278	24.76
10	A'	1156	1095	7.89
11	A'	954	904	106.70
12	A'	929	880	1.80
13	A'	673	637	12.43
14	A'	320	303	1.34
15	A"	3139	2973	14.74
16	A"	1491	1413	8.04
17	A"	1068	1012	0.95
18	A"	870	824	10.19
19	A"	491	465	29.29
20	A"	375	355	91.88
21	A"	9	8	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.479	0.000
C2	0.000	0.865	0.000
N3	1.028	0.090	0.000
O4	0.657	-1.265	0.000
H5	1.520	-1.697	0.000
H6	-1.579	-0.613	0.000
H7	-1.957	0.901	0.891
H8	-1.957	0.901	-0.891
H9	0.265	1.931	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5074	2.5153	2.7408	3.6877	1.0988	1.1053	1.1053	2.2527
C2	1.5074		1.2875	2.2296	2.9794	2.1633	2.1507	2.1507	1.0985
N3	2.5153	1.2875		1.4051	1.8538	2.7005	3.2192	3.2192	1.9931
O4	2.7408	2.2296	1.4051		0.9650	2.3297	3.5104	3.5104	3.2205
H5	3.6877	2.9794	1.8538	0.9650		3.2837	4.4315	4.4315	3.8394
H6	1.0988	2.1633	2.7005	2.3297	3.2837		1.7969	1.7969	3.1424
H7	1.1053	2.1507	3.2192	3.5104	4.4315	1.7969		1.7810	2.6063
H8	1.1053	2.1507	3.2192	3.5104	4.4315	1.7969	1.7810		2.6063
H9	2.2527	1.0985	1.9931	3.2205	3.8394	3.1424	2.6063	2.6063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.132	C1	C2	H9	118.805
C2	C1	H6	111.241	C2	C1	H7	109.854
C2	C1	H8	109.854	C2	N3	O4	111.718
N3	C2	H9	113.063	N3	O4	H5	101.286
H6	C1	H7	109.227	H6	C1	H8	109.227
H7	C1	H8	107.351

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCSD/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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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)