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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	-208.755954
Energy at 298.15K	-208.761968
HF Energy	-207.974975
Nuclear repulsion energy	117.442528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3671	100.05
2	A'	3195	3040	6.80
3	A'	3154	3001	8.86
4	A'	3081	2932	13.52
5	A'	1700	1618	0.51
6	A'	1499	1426	9.19
7	A'	1449	1379	4.02
8	A'	1404	1336	20.56
9	A'	1288	1226	52.49
10	A'	1162	1106	4.03
11	A'	1015	966	114.94
12	A'	911	867	16.71
13	A'	568	540	15.04
14	A'	326	310	2.30
15	A"	3155	3002	8.70
16	A"	1495	1423	8.43
17	A"	1082	1030	1.51
18	A"	914	870	10.15
19	A"	391	372	130.58
20	A"	287	273	2.03
21	A"	205	195	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.299	0.000
C2	0.000	0.565	0.000
N3	0.010	-0.708	0.000
O4	1.309	-1.208	0.000
H5	1.162	-2.157	0.000
H6	-2.125	0.596	0.000
H7	-1.369	1.938	0.879
H8	-1.369	1.938	-0.879
H9	0.936	1.122	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4896	2.3946	3.6158	4.2410	1.0864	1.0892	1.0892	2.2395
C2	1.4896		1.2731	2.2042	2.9597	2.1253	2.1291	2.1291	1.0890
N3	2.3946	1.2731		1.3919	1.8511	2.5020	3.1110	3.1110	2.0505
O4	3.6158	2.2042	1.3919		0.9597	3.8793	4.2247	4.2247	2.3597
H5	4.2410	2.9597	1.8511	0.9597		4.2878	4.8941	4.8941	3.2863
H6	1.0864	2.1253	2.5020	3.8793	4.2878		1.7734	1.7734	3.1059
H7	1.0892	2.1291	3.1110	4.2247	4.8941	1.7734		1.7571	2.5987
H8	1.0892	2.1291	3.1110	4.2247	4.8941	1.7734	1.7571		2.5987
H9	2.2395	1.0890	2.0505	2.3597	3.2863	3.1059	2.5987	2.5987

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/Def2TZVPP

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	119.962	C1	C2	H9	119.760
C2	C1	H6	110.201	C2	C1	H7	110.331
C2	C1	H8	110.331	C2	N3	O4	111.533
N3	C2	H9	120.279	N3	O4	H5	102.281
H6	C1	H7	109.198	H6	C1	H8	109.198
H7	C1	H8	107.526

	hartrees
Energy at 0K	-208.755392
Energy at 298.15K
HF Energy	-207.973315
Nuclear repulsion energy	120.007793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3668	101.02
2	A	3224	3067	4.86
3	A	3209	3053	2.97
4	A	3157	3004	6.98
5	A	3088	2938	9.65
6	A	1707	1624	3.54
7	A	1503	1430	9.25
8	A	1494	1421	14.53
9	A	1411	1343	18.56
10	A	1382	1315	22.31
11	A	1338	1273	43.53
12	A	1153	1097	7.99
13	A	1065	1014	1.05
14	A	939	893	100.51
15	A	922	877	20.95
16	A	869	827	14.44
17	A	669	637	12.64
18	A	496	472	34.60
19	A	389	370	85.12
20	A	317	302	1.56
21	A	69i	66i	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.412	-0.489	0.002
C2	-0.522	0.697	-0.011
N3	0.762	0.691	0.015
O4	1.253	-0.620	-0.001
H5	2.204	-0.457	-0.035
H6	-0.857	-1.418	0.024
H7	-2.089	-0.450	0.862
H8	-2.075	-0.488	-0.864
H9	-0.936	1.695	-0.024

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4827	2.4735	2.6686	3.6166	1.0823	1.0955	1.0904	2.2357
C2	1.4827		1.2846	2.2109	2.9608	2.1412	2.1291	2.1316	1.0806
N3	2.4735	1.2846		1.3999	1.8438	2.6581	3.1857	3.1956	1.9731
O4	2.6686	2.2109	1.3999		0.9654	2.2560	3.4565	3.4412	3.1864
H5	3.6166	2.9608	1.8438	0.9654		3.2087	4.3863	4.3592	3.8068
H6	1.0823	2.1412	2.6581	2.2560	3.2087		1.7770	1.7712	3.1143
H7	1.0955	2.1291	3.1857	3.4565	4.3863	1.7770		1.7261	2.5919
H8	1.0904	2.1316	3.1956	3.4412	4.3592	1.7712	1.7261		2.6021
H9	2.2357	1.0806	1.9731	3.1864	3.8068	3.1143	2.5919	2.6021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.570	C1	C2	H9	120.633
C2	C1	H6	112.252	C2	C1	H7	110.441
C2	C1	H8	110.955	C2	N3	O4	110.813
N3	C2	H9	112.787	N3	O4	H5	100.834
H6	C1	H7	109.363	H6	C1	H8	109.213
H7	C1	H8	104.307

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)