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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-208.543558
Energy at 298.15K
HF Energy	-207.900659
Nuclear repulsion energy	116.777830

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.311	0.000
C2	0.000	0.570	0.000
N3	-0.010	-0.717	0.000
O4	1.321	-1.214	0.000
H5	1.181	-2.171	0.000
H6	-2.127	0.610	0.000
H7	-1.367	1.951	0.880
H8	-1.367	1.951	-0.880
H9	0.947	1.106	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4919	2.4004	3.6360	4.2724	1.0878	1.0906	1.0906	2.2512
C2	1.4919		1.2864	2.2199	2.9842	2.1270	2.1336	2.1336	1.0887
N3	2.4004	1.2864		1.4216	1.8798	2.4981	3.1199	3.1199	2.0590
O4	3.6360	2.2199	1.4216		0.9674	3.9011	4.2452	4.2452	2.3502
H5	4.2724	2.9842	1.8798	0.9674		4.3215	4.9254	4.9254	3.2855
H6	1.0878	2.1270	2.4981	3.9011	4.3215		1.7746	1.7746	3.1137
H7	1.0906	2.1336	3.1199	4.2452	4.9254	1.7746		1.7601	2.6163
H8	1.0906	2.1336	3.1199	4.2452	4.9254	1.7746	1.7601		2.6163
H9	2.2512	1.0887	2.0590	2.3502	3.2855	3.1137	2.6163	2.6163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.348	C1	C2	H9	120.672
C2	C1	H6	110.093	C2	C1	H7	110.448
C2	C1	H8	110.448	C2	N3	O4	110.022
N3	C2	H9	119.979	N3	O4	H5	102.108
H6	C1	H7	109.101	H6	C1	H8	109.101
H7	C1	H8	107.594

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-208.543842
Energy at 298.15K	-208.549895
HF Energy	-207.899525
Nuclear repulsion energy	119.993909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3631	98.33
2	A	3272	3078	7.41
3	A	3242	3049	11.27
4	A	3209	3018	5.85
5	A	3126	2940	10.23
6	A	1706	1605	3.46
7	A	1529	1438	7.60
8	A	1515	1425	10.87
9	A	1452	1365	10.62
10	A	1376	1295	17.53
11	A	1342	1263	63.72
12	A	1147	1079	12.38
13	A	1068	1004	1.01
14	A	993	934	20.66
15	A	919	864	73.32
16	A	847	797	20.42
17	A	684	643	17.33
18	A	504	474	38.60
19	A	383	360	105.44
20	A	293	276	1.59
21	A	102	96	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.436	-0.495	-0.007
C2	-0.530	0.691	-0.005
N3	0.759	0.699	-0.006
O4	1.283	-0.619	0.017
H5	2.218	-0.455	-0.069
H6	-0.921	-1.387	-0.335
H7	-1.849	-0.658	0.990
H8	-2.288	-0.306	-0.653
H9	-0.951	1.687	0.040

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4925	2.4985	2.7220	3.6541	1.0817	1.0908	1.0859	2.2358
C2	1.4925		1.2893	2.2373	2.9779	2.1409	2.1326	2.1225	1.0823
N3	2.4985	1.2893		1.4182	1.8607	2.6986	3.1036	3.2731	1.9762
O4	2.7220	2.2373	1.4182		0.9524	2.3605	3.2798	3.6468	3.2114
H5	3.6541	2.9779	1.8607	0.9524		3.2845	4.2067	4.5455	3.8268
H6	1.0817	2.1409	2.6986	2.3605	3.2845		1.7747	1.7718	3.0978
H7	1.0908	2.1326	3.1036	3.2798	4.2067	1.7747		1.7364	2.6846
H8	1.0859	2.1225	3.2731	3.6468	4.5455	1.7718	1.7364		2.4981
H9	2.2358	1.0823	1.9762	3.2114	3.8268	3.0978	2.6846	2.4981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.690	C1	C2	H9	119.686
C2	C1	H6	111.544	C2	C1	H7	110.317
C2	C1	H8	109.805	C2	N3	O4	111.358
N3	C2	H9	112.582	N3	O4	H5	101.612
H6	C1	H7	109.549	H6	C1	H8	109.645
H7	C1	H8	105.819

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)