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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.114364
Energy at 298.15K	-209.120430
Nuclear repulsion energy	117.587428

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3715	96.36
2	A	3173	3040	10.92
3	A	3126	2995	13.45
4	A	3054	2926	18.41
5	A	1764	1691	0.62
6	A	1464	1403	14.53
7	A	1444	1384	8.43
8	A	1381	1323	24.45
9	A	1290	1236	48.26
10	A	1157	1109	3.66
11	A	1044	1000	162.15
12	A	918	880	7.38
13	A	574	550	13.84
14	A	325	312	3.42
15	A	3120	2990	12.48
16	A	1451	1391	9.20
17	A	1068	1024	1.61
18	A	908	870	9.13
19	A	425	407	130.26
20	A	292	280	0.16
21	A	204	196	0.14

Unscaled Zero Point Vibrational Energy (zpe) 16028.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15359.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.54503	0.14239	0.13363

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.294	1.299	0.000
C2	0.000	0.564	0.000
N3	0.008	-0.709	0.000
O4	1.307	-1.208	0.000
H5	1.174	-2.160	0.000
H6	-2.133	0.596	0.000
H7	-1.369	1.948	0.884
H8	-1.369	1.948	-0.884
H9	0.946	1.118	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4884	2.3936	3.6125	4.2500	1.0947	1.0989	1.0989	2.2477
C2	1.4884		1.2726	2.2014	2.9664	2.1328	2.1380	2.1380	1.0971
N3	2.3936	1.2726		1.3909	1.8617	2.5072	3.1205	3.1205	2.0541
O4	3.6125	2.2014	1.3909		0.9616	3.8835	4.2308	4.2308	2.3542
H5	4.2500	2.9664	1.8617	0.9616		4.3049	4.9120	4.9120	3.2868
H6	1.0947	2.1328	2.5072	3.8835	4.3049		1.7871	1.7871	3.1231
H7	1.0989	2.1380	3.1205	4.2308	4.9120	1.7871		1.7677	2.6133
H8	1.0989	2.1380	3.1205	4.2308	4.9120	1.7871	1.7677		2.6133
H9	2.2477	1.0971	2.0541	2.3542	3.2868	3.1231	2.6133	2.6133

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.002	C1	C2	H9	119.998
C2	C1	H6	110.382	C2	C1	H7	110.545
C2	C1	H8	110.545	C2	N3	O4	111.406
N3	C2	H9	120.000	N3	O4	H5	103.113
H6	C1	H7	109.106	H6	C1	H8	109.106
H7	C1	H8	107.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.166
2	C	0.762
3	N	-0.221
4	O	-0.410
5	H	0.137
6	H	-0.097
7	H	-0.028
8	H	-0.028
9	H	-0.281

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

	x	y	z	Total
	-0.377	0.711	0.000	0.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.454	-2.104	0.000
y	-2.104	-19.032	0.000
z	0.000	0.000	-25.386

Traceless
	x	y	z
x	-3.245	-2.104	0.000
y	-2.104	6.388	0.000
z	0.000	0.000	-3.143

Polar
3z²-r²	-6.286
x²-y²	-6.422
xy	-2.104
xz	0.000
yz	0.000

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

	x	y	z
x	6.388	-1.425	0.000
y	-1.425	7.692	0.000
z	0.000	0.000	4.460

<r²> (average value of r²) Å²

<r²>	91.476
(<r²>)^1/2	9.564

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.113700
Energy at 298.15K
HF Energy	-209.113700
Nuclear repulsion energy	120.067562

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3719	97.07
2	A'	3202	3068	7.50
3	A'	3183	3051	3.82
4	A'	3061	2933	12.65
5	A'	1770	1696	9.37
6	A'	1456	1396	22.01
7	A'	1393	1335	35.49
8	A'	1377	1320	26.31
9	A'	1340	1284	27.10
10	A'	1146	1099	8.20
11	A'	968	927	149.81
12	A'	930	891	2.88
13	A'	681	653	12.13
14	A'	310	297	1.50
15	A"	3125	2994	10.16
16	A"	1458	1398	9.59
17	A"	1051	1008	0.77
18	A"	864	828	15.40
19	A"	513	492	44.05
20	A"	410	393	72.96
21	A"	24i	23i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16048.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15379.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.60523	0.21110	0.16121

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.490	0.000
C2	0.000	0.857	0.000
N3	1.013	0.082	0.000
O4	0.657	-1.263	0.000
H5	1.511	-1.706	0.000
H6	-1.586	-0.593	0.000
H7	-1.939	0.918	0.883
H8	-1.939	0.918	-0.883
H9	0.277	1.914	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4913	2.4920	2.7373	3.6819	1.0920	1.0987	1.0987	2.2347
C2	1.4913		1.2755	2.2198	2.9747	2.1492	2.1316	2.1316	1.0922
N3	2.4920	1.2755		1.3918	1.8557	2.6855	3.1930	3.1930	1.9738
O4	2.7373	2.2198	1.3918		0.9613	2.3411	3.5043	3.5043	3.1995
H5	3.6819	2.9747	1.8557	0.9613		3.2903	4.4233	4.4233	3.8236
H6	1.0920	2.1492	2.6855	2.3411	3.2903		1.7859	1.7859	3.1233
H7	1.0987	2.1316	3.1930	3.5043	4.4233	1.7859		1.7655	2.5848
H8	1.0987	2.1316	3.1930	3.5043	4.4233	1.7859	1.7655		2.5848
H9	2.2347	1.0922	1.9738	3.1995	3.8236	3.1233	2.5848	2.5848

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.329	C1	C2	H9	118.954
C2	C1	H6	111.668	C2	C1	H7	109.847
C2	C1	H8	109.847	C2	N3	O4	112.586
N3	C2	H9	112.717	N3	O4	H5	102.572
H6	C1	H7	109.215	H6	C1	H8	109.215
H7	C1	H8	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.310
2	C	0.599
3	N	-0.141
4	O	-0.448
5	H	0.144
6	H	-0.098
7	H	-0.038
8	H	-0.038
9	H	-0.289

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

	x	y	z	Total
	-0.851	0.238	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.323	-3.862	0.000
y	-3.862	-21.329	0.000
z	0.000	0.000	-25.412

Traceless
	x	y	z
x	0.048	-3.862	0.000
y	-3.862	3.039	0.000
z	0.000	0.000	-3.086

Polar
3z²-r²	-6.172
x²-y²	-1.994
xy	-3.862
xz	0.000
yz	0.000

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

	x	y	z
x	6.828	-1.124	0.000
y	-1.124	6.794	0.000
z	0.000	0.000	4.458

<r²> (average value of r²) Å²

<r²>	78.983
(<r²>)^1/2	8.887

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)