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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	-208.767982
Energy at 298.15K	-208.773995
HF Energy	-207.969459
Nuclear repulsion energy	117.304072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3649	97.67
2	A'	3187	3037	6.12
3	A'	3144	2996	8.24
4	A'	3073	2928	13.28
5	A'	1693	1613	0.34
6	A'	1502	1432	9.23
7	A'	1441	1373	1.50
8	A'	1401	1335	20.29
9	A'	1276	1216	50.75
10	A'	1162	1107	4.36
11	A'	1007	960	109.56
12	A'	906	863	22.63
13	A'	565	539	15.36
14	A'	325	310	2.30
15	A"	3148	2999	8.01
16	A"	1500	1429	8.28
17	A"	1082	1031	1.30
18	A"	909	866	10.11
19	A"	389	371	125.86
20	A"	285	272	1.45
21	A"	204	194	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.300	0.000
C2	0.000	0.567	0.000
N3	0.009	-0.707	0.000
O4	1.309	-1.212	0.000
H5	1.167	-2.163	0.000
H6	-2.127	0.598	0.000
H7	-1.368	1.941	0.879
H8	-1.368	1.941	-0.879
H9	0.937	1.123	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4898	2.3951	3.6194	4.2505	1.0871	1.0900	1.0900	2.2409
C2	1.4898		1.2741	2.2083	2.9689	2.1267	2.1291	2.1291	1.0898
N3	2.3951	1.2741		1.3942	1.8601	2.5032	3.1116	3.1116	2.0520
O4	3.6194	2.2083	1.3942		0.9621	3.8832	4.2283	4.2283	2.3640
H5	4.2505	2.9689	1.8601	0.9621		4.2981	4.9033	4.9033	3.2941
H6	1.0871	2.1267	2.5032	3.8832	4.2981		1.7747	1.7747	3.1084
H7	1.0900	2.1291	3.1116	4.2283	4.9033	1.7747		1.7586	2.5995
H8	1.0900	2.1291	3.1116	4.2283	4.9033	1.7747	1.7586		2.5995
H9	2.2409	1.0898	2.0520	2.3640	3.2941	3.1084	2.5995	2.5995

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2/aug-cc-pVTZ

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	119.923	C1	C2	H9	119.812
C2	C1	H6	110.262	C2	C1	H7	110.274
C2	C1	H8	110.274	C2	N3	O4	111.626
N3	C2	H9	120.265	N3	O4	H5	102.719
H6	C1	H7	109.212	H6	C1	H8	109.212
H7	C1	H8	107.554

	hartrees
Energy at 0K	-208.767573
Energy at 298.15K
HF Energy	-207.967714
Nuclear repulsion energy	119.895744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3648	98.01
2	A'	3214	3063	4.39
3	A'	3200	3049	2.16
4	A'	3079	2934	9.80
5	A'	1699	1619	4.18
6	A'	1498	1427	12.90
7	A'	1411	1345	14.35
8	A'	1372	1307	22.09
9	A'	1329	1266	45.02
10	A'	1153	1099	8.09
11	A'	935	891	67.10
12	A'	914	871	55.09
13	A'	668	637	12.81
14	A'	319	304	1.64
15	A"	3149	3000	6.45
16	A"	1507	1436	8.65
17	A"	1066	1016	0.79
18	A"	866	825	14.29
19	A"	494	470	34.02
20	A"	391	373	80.79
21	A"	59i	56i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.440	0.482	0.000
C2	0.000	0.866	0.000
N3	1.021	0.091	0.000
O4	0.643	-1.267	0.000
H5	1.502	-1.704	0.000
H6	-1.563	-0.596	0.000
H7	-1.934	0.900	0.878
H8	-1.934	0.900	-0.878
H9	0.277	1.914	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4906	2.4923	2.7195	3.6648	1.0845	1.0903	1.0903	2.2357
C2	1.4906		1.2823	2.2278	2.9764	2.1401	2.1237	2.1237	1.0834
N3	2.4923	1.2823		1.4095	1.8576	2.6739	3.1869	3.1869	1.9689
O4	2.7195	2.2278	1.4095		0.9638	2.3054	3.4789	3.4789	3.2014
H5	3.6648	2.9764	1.8576	0.9638		3.2588	4.3989	4.3989	3.8189
H6	1.0845	2.1401	2.6739	2.3054	3.2588		1.7735	1.7735	3.1116
H7	1.0903	2.1237	3.1869	3.4789	4.3989	1.7735		1.7553	2.5852
H8	1.0903	2.1237	3.1869	3.4789	4.3989	1.7735	1.7553		2.5852
H9	2.2357	1.0834	1.9689	3.2014	3.8189	3.1116	2.5852	2.5852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.847	C1	C2	H9	119.756
C2	C1	H6	111.446	C2	C1	H7	109.768
C2	C1	H8	109.768	C2	N3	O4	111.622
N3	C2	H9	112.396	N3	O4	H5	101.359
H6	C1	H7	109.270	H6	C1	H8	109.270
H7	C1	H8	107.220

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)