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 BLYP/6-31G

	hartrees
Energy at 0K	-209.004082
Energy at 298.15K	-209.009907
Nuclear repulsion energy	113.995265

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3457	23.38
2	A	3075	3051	21.48
3	A	3052	3029	5.58
4	A	2962	2939	22.23
5	A	1617	1604	1.71
6	A	1484	1473	9.53
7	A	1418	1407	2.97
8	A	1373	1363	14.90
9	A	1236	1227	53.18
10	A	1130	1121	7.75
11	A	953	945	45.68
12	A	786	780	67.38
13	A	519	515	24.96
14	A	302	300	2.57
15	A	3013	2990	21.59
16	A	1488	1477	11.00
17	A	1071	1063	0.03
18	A	895	888	16.18
19	A	386	383	164.00
20	A	263	261	3.02
21	A	198	196	0.44

Unscaled Zero Point Vibrational Energy (zpe) 15350.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15234.2 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 BLYP/6-31G

A	B	C
1.44769	0.13425	0.12578

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	1.372	0.000
C2	0.000	0.576	0.000
N3	-0.054	-0.724	0.000
O4	1.345	-1.278	0.000
H5	1.166	-2.253	0.000
H6	-2.153	0.701	0.000
H7	-1.336	2.026	0.889
H8	-1.336	2.026	-0.889
H9	0.965	1.102	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5076	2.4279	3.7301	4.3735	1.1005	1.1055	1.1055	2.2621
C2	1.5076		1.3013	2.2907	3.0607	2.1568	2.1625	2.1625	1.0989
N3	2.4279	1.3013		1.5047	1.9567	2.5366	3.1615	3.1615	2.0910
O4	3.7301	2.2907	1.5047		0.9918	4.0187	4.3466	4.3466	2.4101
H5	4.3735	3.0607	1.9567	0.9918		4.4432	5.0363	5.0363	3.3615
H6	1.1005	2.1568	2.5366	4.0187	4.4432		1.7933	1.7933	3.1440
H7	1.1055	2.1625	3.1615	4.3466	5.0363	1.7933		1.7782	2.6341
H8	1.1055	2.1625	3.1615	4.3466	5.0363	1.7933	1.7782		2.6341
H9	2.2621	1.0989	2.0910	2.4101	3.3615	3.1440	2.6341	2.6341

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.442	C1	C2	H9	119.601
C2	C1	H6	110.605	C2	C1	H7	110.763
C2	C1	H8	110.763	C2	N3	O4	109.226
N3	C2	H9	120.957	N3	O4	H5	101.222
H6	C1	H7	108.766	H6	C1	H8	108.766
H7	C1	H8	107.078

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.468
2	H	0.363
3	N	-0.161
4	C	0.093
5	H	0.135
6	C	-0.408
7	H	0.154
8	H	0.146
9	H	0.146

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

	x	y	z	Total
	0.631	0.750	0.000	0.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.707	-2.184	0.000
y	-2.184	-18.330	0.000
z	0.000	0.000	-25.028

Traceless
	x	y	z
x	-4.028	-2.184	0.000
y	-2.184	7.038	0.000
z	0.000	0.000	-3.010

Polar
3z²-r²	-6.019
x²-y²	-7.377
xy	-2.184
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	95.793
(<r²>)^1/2	9.787

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-209.003869
Energy at 298.15K
HF Energy	-209.003869
Nuclear repulsion energy	116.476036

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3466	21.39
2	A'	3111	3088	7.74
3	A'	3083	3059	11.13
4	A'	2966	2944	16.16
5	A'	1628	1615	3.71
6	A'	1481	1470	13.08
7	A'	1408	1397	14.15
8	A'	1337	1326	0.38
9	A'	1276	1266	66.82
10	A'	1123	1114	15.23
11	A'	907	900	22.24
12	A'	751	746	83.30
13	A'	628	624	25.66
14	A'	291	288	2.10
15	A"	3013	2990	19.27
16	A"	1497	1485	13.58
17	A"	1064	1055	0.01
18	A"	836	830	15.44
19	A"	472	469	40.37
20	A"	355	353	113.90
21	A"	36i	35i	0.28

Unscaled Zero Point Vibrational Energy (zpe) 15341.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15224.7 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 BLYP/6-31G

A	B	C
0.55145	0.20284	0.15256

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.511	0.000
C2	0.000	0.890	0.000
N3	1.049	0.116	0.000
O4	0.641	-1.336	0.000
H5	1.531	-1.773	0.000
H6	-1.585	-0.579	0.000
H7	-1.965	0.933	0.888
H8	-1.965	0.933	-0.888
H9	0.266	1.955	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5076	2.5388	2.7968	3.7623	1.0971	1.1056	1.1056	2.2496
C2	1.5076		1.3034	2.3167	3.0716	2.1610	2.1565	2.1565	1.0973
N3	2.5388	1.3034		1.5086	1.9499	2.7241	3.2462	3.2462	1.9979
O4	2.7968	2.3167	1.5086		0.9910	2.3513	3.5678	3.5678	3.3120
H5	3.7623	3.0716	1.9499	0.9910		3.3365	4.5089	4.5089	3.9362
H6	1.0971	2.1610	2.7241	2.3513	3.3365		1.7942	1.7942	3.1377
H7	1.1056	2.1565	3.2462	3.5678	4.5089	1.7942		1.7756	2.6093
H8	1.1056	2.1565	3.2462	3.5678	4.5089	1.7942	1.7756		2.6093
H9	2.2496	1.0973	1.9979	3.3120	3.9362	3.1377	2.6093	2.6093

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	129.019	C1	C2	H9	118.605
C2	C1	H6	111.154	C2	C1	H7	110.280
C2	C1	H8	110.280	C2	N3	O4	110.733
N3	C2	H9	112.376	N3	O4	H5	100.481
H6	C1	H7	109.089	H6	C1	H8	109.089
H7	C1	H8	106.839

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.414
2	C	0.057
3	N	-0.146
4	O	-0.474
5	H	0.366
6	H	0.180
7	H	0.145
8	H	0.145
9	H	0.141

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

	x	y	z	Total
	-0.708	0.475	0.000	0.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.819	-4.011	0.000
y	-4.011	-21.139	0.000
z	0.000	0.000	-25.069

Traceless
	x	y	z
x	0.285	-4.011	0.000
y	-4.011	2.806	0.000
z	0.000	0.000	-3.090

Polar
3z²-r²	-6.181
x²-y²	-1.681
xy	-4.011
xz	0.000
yz	0.000

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

	x	y	z
x	5.769	-1.428	0.000
y	-1.428	6.254	0.000
z	0.000	0.000	2.745

<r²> (average value of r²) Å²

<r²>	82.094
(<r²>)^1/2	9.061

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)