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(2df,p)

	hartrees
Energy at 0K	-208.902454
Energy at 298.15K	-208.908432
Nuclear repulsion energy	116.676641

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3666	66.15
2	A	3082	3050	10.05
3	A	3022	2991	18.57
4	A	2966	2936	20.05
5	A	1668	1651	0.13
6	A	1434	1419	9.09
7	A	1400	1386	13.85
8	A	1346	1332	15.38
9	A	1242	1229	46.48
10	A	1120	1109	4.14
11	A	998	987	146.67
12	A	887	878	10.24
13	A	551	545	12.75
14	A	311	308	3.51
15	A	3023	2992	12.62
16	A	1427	1412	6.70
17	A	1031	1021	0.22
18	A	881	872	6.68
19	A	435	430	113.17
20	A	277	274	0.26
21	A	213	211	0.28

Unscaled Zero Point Vibrational Energy (zpe) 15508.0 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15348.3 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(2df,p)

A	B	C
1.51441	0.14047	0.13172

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.305	0.000
C2	0.000	0.571	0.000
N3	0.007	-0.715	0.000
O4	1.321	-1.216	0.000
H5	1.163	-2.175	0.000
H6	-2.141	0.594	0.000
H7	-1.387	1.959	0.886
H8	-1.387	1.959	-0.886
H9	0.946	1.137	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4943	2.4064	3.6376	4.2645	1.0996	1.1043	1.1043	2.2534
C2	1.4943		1.2858	2.2220	2.9823	2.1409	2.1530	2.1530	1.1019
N3	2.4064	1.2858		1.4068	1.8628	2.5151	3.1426	3.1426	2.0761
O4	3.6376	2.2220	1.4068		0.9726	3.9067	4.2658	4.2658	2.3822
H5	4.2645	2.9823	1.8628	0.9726		4.3112	4.9375	4.9375	3.3191
H6	1.0996	2.1409	2.5151	3.9067	4.3112		1.7928	1.7928	3.1337
H7	1.1043	2.1530	3.1426	4.2658	4.9375	1.7928		1.7716	2.6272
H8	1.1043	2.1530	3.1426	4.2658	4.9375	1.7928	1.7716		2.6272
H9	2.2534	1.1019	2.0761	2.3822	3.3191	3.1337	2.6272	2.6272

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.711	C1	C2	H9	119.683
C2	C1	H6	110.330	C2	C1	H7	111.000
C2	C1	H8	111.000	C2	N3	O4	111.141
N3	C2	H9	120.606	N3	O4	H5	101.486
H6	C1	H7	108.870	H6	C1	H8	108.870
H7	C1	H8	106.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	C	0.086
3	N	-0.100
4	O	-0.364
5	H	0.304
6	H	0.149
7	H	0.144
8	H	0.144
9	H	0.103

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

	x	y	z	Total
	-0.241	0.372	0.000	0.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.589	-2.149	0.000
y	-2.149	-18.519	0.000
z	0.000	0.000	-24.683

Traceless
	x	y	z
x	-2.988	-2.149	0.000
y	-2.149	6.117	0.000
z	0.000	0.000	-3.129

Polar
3z²-r²	-6.258
x²-y²	-6.070
xy	-2.149
xz	0.000
yz	0.000

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

	x	y	z
x	5.620	-1.548	0.000
y	-1.548	7.122	0.000
z	0.000	0.000	3.427

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-208.902168
Energy at 298.15K	-208.907977
HF Energy	-208.902168
Nuclear repulsion energy	119.129026

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3674	66.15
2	A'	3109	3077	6.91
3	A'	3087	3055	6.19
4	A'	2976	2945	11.77
5	A'	1673	1656	5.44
6	A'	1430	1415	16.16
7	A'	1350	1336	31.80
8	A'	1336	1322	21.18
9	A'	1296	1283	30.08
10	A'	1110	1099	9.20
11	A'	917	908	142.63
12	A'	898	888	0.05
13	A'	660	653	12.00
14	A'	298	295	1.14
15	A"	3031	3000	9.48
16	A"	1433	1418	7.35
17	A"	1014	1003	0.07
18	A"	826	817	13.83
19	A"	505	500	39.15
20	A"	384	380	60.93
21	A"	4	4	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15523.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15363.8 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(2df,p)

A	B	C
0.59522	0.20812	0.15879

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.497	0.000
C2	0.000	0.865	0.000
N3	1.023	0.082	0.000
O4	0.656	-1.277	0.000
H5	1.529	-1.706	0.000
H6	-1.586	-0.592	0.000
H7	-1.958	0.922	0.885
H8	-1.958	0.922	-0.885
H9	0.278	1.926	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4984	2.5101	2.7563	3.7071	1.0973	1.1038	1.1038	2.2441
C2	1.4984		1.2879	2.2405	2.9906	2.1533	2.1491	2.1491	1.0968
N3	2.5101	1.2879		1.4083	1.8580	2.6946	3.2204	3.2204	1.9881
O4	2.7563	2.2405	1.4083		0.9721	2.3447	3.5286	3.5286	3.2253
H5	3.7071	2.9906	1.8580	0.9721		3.3080	4.4543	4.4543	3.8405
H6	1.0973	2.1533	2.6946	2.3447	3.3080		1.7922	1.7922	3.1326
H7	1.1038	2.1491	3.2204	3.5286	4.4543	1.7922		1.7702	2.6058
H8	1.1038	2.1491	3.2204	3.5286	4.4543	1.7922	1.7702		2.6058
H9	2.2441	1.0968	1.9881	3.2253	3.8405	3.1326	2.6058	2.6058

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.393	C1	C2	H9	118.892
C2	C1	H6	111.174	C2	C1	H7	110.439
C2	C1	H8	110.439	C2	N3	O4	112.320
N3	C2	H9	112.715	N3	O4	H5	101.035
H6	C1	H7	109.025	H6	C1	H8	109.025
H7	C1	H8	106.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	0.074
3	N	-0.107
4	O	-0.369
5	H	0.306
6	H	0.163
7	H	0.148
8	H	0.148
9	H	0.120

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

	x	y	z	Total
	-0.600	0.005	0.000	0.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.555	-3.714	0.000
y	-3.714	-20.797	0.000
z	0.000	0.000	-24.697

Traceless
	x	y	z
x	0.192	-3.714	0.000
y	-3.714	2.829	0.000
z	0.000	0.000	-3.021

Polar
3z²-r²	-6.041
x²-y²	-1.758
xy	-3.714
xz	0.000
yz	0.000

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

	x	y	z
x	6.055	-1.255	0.000
y	-1.255	6.179	0.000
z	0.000	0.000	3.417

<r²> (average value of r²) Å²

<r²>	79.498
(<r²>)^1/2	8.916

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)