CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-208.893777
Energy at 298.15K	-208.899729
Nuclear repulsion energy	116.443486

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3654	57.22
2	A	3091	3048	10.82
3	A	3034	2993	18.45
4	A	2975	2935	20.25
5	A	1671	1648	0.09
6	A	1445	1426	8.66
7	A	1404	1385	9.58
8	A	1356	1337	21.37
9	A	1244	1227	50.95
10	A	1124	1108	4.66
11	A	991	978	146.21
12	A	890	877	14.51
13	A	550	542	14.21
14	A	313	309	3.29
15	A	3034	2993	14.49
16	A	1441	1421	8.51
17	A	1033	1019	0.10
18	A	878	866	9.45
19	A	426	420	129.00
20	A	275	271	0.71
21	A	208	205	0.36

Unscaled Zero Point Vibrational Energy (zpe) 15543.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15330.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
1.50313	0.14011	0.13133

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.304	1.305	0.000
C2	0.000	0.573	0.000
N3	0.003	-0.716	0.000
O4	1.327	-1.215	0.000
H5	1.168	-2.178	0.000
H6	-2.142	0.592	0.000
H7	-1.392	1.958	0.887
H8	-1.392	1.958	-0.887
H9	0.947	1.138	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4957	2.4072	3.6430	4.2707	1.0998	1.1043	1.1043	2.2570
C2	1.4957		1.2888	2.2262	2.9879	2.1420	2.1543	2.1543	1.1024
N3	2.4072	1.2888		1.4141	1.8686	2.5128	3.1434	3.1434	2.0800
O4	3.6430	2.2262	1.4141		0.9754	3.9111	4.2710	4.2710	2.3834
H5	4.2707	2.9879	1.8686	0.9754		4.3158	4.9433	4.9433	3.3227
H6	1.0998	2.1420	2.5128	3.9111	4.3158		1.7924	1.7924	3.1363
H7	1.1043	2.1543	3.1434	4.2710	4.9433	1.7924		1.7731	2.6317
H8	1.1043	2.1543	3.1434	4.2710	4.9433	1.7924	1.7731		2.6317
H9	2.2570	1.1024	2.0800	2.3834	3.3227	3.1363	2.6317	2.6317

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.464	C1	C2	H9	119.849
C2	C1	H6	110.298	C2	C1	H7	111.006
C2	C1	H8	111.006	C2	N3	O4	110.815
N3	C2	H9	120.687	N3	O4	H5	101.296
H6	C1	H7	108.815	H6	C1	H8	108.815
H7	C1	H8	106.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	0.119
3	N	-0.177
4	O	-0.397
5	H	0.329
6	H	0.148
7	H	0.141
8	H	0.141
9	H	0.108

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.307	0.359	0.000	0.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.709	-2.269	0.000
y	-2.269	-18.372	0.000
z	0.000	0.000	-24.816

Traceless
	x	y	z
x	-3.115	-2.269	0.000
y	-2.269	6.391	0.000
z	0.000	0.000	-3.276

Polar
3z²-r²	-6.551
x²-y²	-6.337
xy	-2.269
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.385	-1.518	0.000
y	-1.518	7.031	0.000
z	0.000	0.000	3.072

<r²> (average value of r²) Å²

<r²>	92.352
(<r²>)^1/2	9.610

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-208.893562
Energy at 298.15K
HF Energy	-208.893562
Nuclear repulsion energy	118.915122

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3658	57.19
2	A'	3117	3074	7.12
3	A'	3095	3052	8.14
4	A'	2983	2943	12.11
5	A'	1676	1653	5.93
6	A'	1442	1423	14.51
7	A'	1361	1343	19.76
8	A'	1335	1316	27.62
9	A'	1298	1281	44.13
10	A'	1116	1100	8.96
11	A'	913	900	140.43
12	A'	901	889	7.79
13	A'	661	652	11.67
14	A'	300	295	1.35
15	A"	3041	2999	11.23
16	A"	1448	1428	9.77
17	A"	1018	1004	0.03
18	A"	824	812	15.81
19	A"	502	495	43.06
20	A"	382	377	72.55
21	A"	18i	17i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15551.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15338.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
0.59037	0.20818	0.15848

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.497	0.000
C2	0.000	0.867	0.000
N3	1.027	0.085	0.000
O4	0.652	-1.280	0.000
H5	1.527	-1.710	0.000
H6	-1.583	-0.593	0.000
H7	-1.958	0.919	0.886
H8	-1.958	0.919	-0.886
H9	0.279	1.929	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4989	2.5135	2.7544	3.7081	1.0976	1.1040	1.1040	2.2470
C2	1.4989		1.2914	2.2446	2.9963	2.1536	2.1495	2.1495	1.0976
N3	2.5135	1.2914		1.4154	1.8633	2.6963	3.2235	3.2235	1.9904
O4	2.7544	2.2446	1.4154		0.9752	2.3381	3.5263	3.5263	3.2309
H5	3.7081	2.9963	1.8633	0.9752		3.3047	4.4549	4.4549	3.8475
H6	1.0976	2.1536	2.6963	2.3381	3.3047		1.7925	1.7925	3.1348
H7	1.1040	2.1495	3.2235	3.5263	4.4549	1.7925		1.7717	2.6091
H8	1.1040	2.1495	3.2235	3.5263	4.4549	1.7925	1.7717		2.6091
H9	2.2470	1.0976	1.9904	3.2309	3.8475	3.1348	2.6091	2.6091

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.365	C1	C2	H9	119.046
C2	C1	H6	111.138	C2	C1	H7	110.421
C2	C1	H8	110.421	C2	N3	O4	111.957
N3	C2	H9	112.589	N3	O4	H5	100.810
H6	C1	H7	109.009	H6	C1	H8	109.009
H7	C1	H8	106.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	0.084
3	N	-0.168
4	O	-0.402
5	H	0.331
6	H	0.164
7	H	0.144
8	H	0.144
9	H	0.122

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.578	0.034	0.000	0.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.463	-3.825	0.000
y	-3.825	-20.785	0.000
z	0.000	0.000	-24.832

Traceless
	x	y	z
x	0.346	-3.825	0.000
y	-3.825	2.862	0.000
z	0.000	0.000	-3.208

Polar
3z²-r²	-6.416
x²-y²	-1.678
xy	-3.825
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.848	-1.313	0.000
y	-1.313	6.040	0.000
z	0.000	0.000	3.062

<r²> (average value of r²) Å²

<r²>	79.614
(<r²>)^1/2	8.923

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)