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 B3LYP/6-31G**

	hartrees
Energy at 0K	-209.142215
Energy at 298.15K	-209.148231
Nuclear repulsion energy	117.004345

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3666	64.78
2	A	3148	3025	13.92
3	A	3109	2987	14.06
4	A	3038	2919	19.84
5	A	1741	1673	1.14
6	A	1496	1437	7.90
7	A	1449	1393	8.91
8	A	1409	1354	20.84
9	A	1292	1241	58.61
10	A	1155	1110	5.44
11	A	1017	977	139.41
12	A	915	879	15.73
13	A	565	542	14.47
14	A	324	312	2.91
15	A	3091	2970	18.03
16	A	1492	1434	7.80
17	A	1082	1039	0.36
18	A	915	879	9.00
19	A	409	393	136.34
20	A	285	273	1.72
21	A	208	200	0.29

Unscaled Zero Point Vibrational Energy (zpe) 15977.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15351.0 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 B3LYP/6-31G**

A	B	C
1.53228	0.14092	0.13222

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.308	0.000
C2	0.000	0.564	0.000
N3	0.002	-0.712	0.000
O4	1.318	-1.215	0.000
H5	1.172	-2.170	0.000
H6	-2.137	0.610	0.000
H7	-1.375	1.956	0.881
H8	-1.375	1.956	-0.881
H9	0.942	1.119	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4958	2.4023	3.6338	4.2659	1.0921	1.0966	1.0966	2.2477
C2	1.4958		1.2764	2.2136	2.9747	2.1374	2.1459	2.1459	1.0937
N3	2.4023	1.2764		1.4087	1.8694	2.5144	3.1294	3.1294	2.0590
O4	3.6338	2.2136	1.4087		0.9667	3.9070	4.2521	4.2521	2.3637
H5	4.2659	2.9747	1.8694	0.9667		4.3218	4.9284	4.9284	3.2973
H6	1.0921	2.1374	2.5144	3.9070	4.3218		1.7805	1.7805	3.1210
H7	1.0966	2.1459	3.1294	4.2521	4.9284	1.7805		1.7628	2.6165
H8	1.0966	2.1459	3.1294	4.2521	4.9284	1.7805	1.7628		2.6165
H9	2.2477	1.0937	2.0590	2.3637	3.2973	3.1210	2.6165	2.6165

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.925	C1	C2	H9	119.645
C2	C1	H6	110.393	C2	C1	H7	110.804
C2	C1	H8	110.804	C2	N3	O4	110.958
N3	C2	H9	120.430	N3	O4	H5	102.198
H6	C1	H7	108.882	H6	C1	H8	108.882
H7	C1	H8	106.982

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	0.147
3	N	-0.176
4	O	-0.425
5	H	0.330
6	H	0.134
7	H	0.124
8	H	0.124
9	H	0.101

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

	x	y	z	Total
	-0.378	0.488	0.000	0.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.934	-2.124	0.000
y	-2.124	-18.429	0.000
z	0.000	0.000	-24.749

Traceless
	x	y	z
x	-3.345	-2.124	0.000
y	-2.124	6.413	0.000
z	0.000	0.000	-3.068

Polar
3z²-r²	-6.136
x²-y²	-6.505
xy	-2.124
xz	0.000
yz	0.000

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

	x	y	z
x	5.119	-1.401	0.000
y	-1.401	6.799	0.000
z	0.000	0.000	3.011

<r²> (average value of r²) Å²

<r²>	91.856
(<r²>)^1/2	9.584

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-209.141597
Energy at 298.15K	-209.147492
HF Energy	-209.141597
Nuclear repulsion energy	119.492529

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3672	66.03
2	A'	3181	3056	7.97
3	A'	3158	3034	9.60
4	A'	3046	2926	13.17
5	A'	1747	1679	7.16
6	A'	1492	1434	12.60
7	A'	1416	1361	14.20
8	A'	1381	1327	26.56
9	A'	1347	1294	54.05
10	A'	1149	1104	11.00
11	A'	939	902	137.02
12	A'	917	881	6.29
13	A'	678	651	12.64
14	A'	311	299	1.40
15	A"	3096	2975	15.04
16	A"	1501	1442	9.15
17	A"	1067	1026	0.17
18	A"	865	831	11.20
19	A"	501	482	34.37
20	A"	381	366	92.24
21	A"	17	17	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16005.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15378.1 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 B3LYP/6-31G**

A	B	C
0.59562	0.20976	0.15973

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.488	0.000
C2	0.000	0.862	0.000
N3	1.020	0.090	0.000
O4	0.658	-1.272	0.000
H5	1.522	-1.705	0.000
H6	-1.582	-0.593	0.000
H7	-1.950	0.910	0.881
H8	-1.950	0.910	-0.881
H9	0.266	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4987	2.5026	2.7474	3.6946	1.0892	1.0963	1.0963	2.2355
C2	1.4987		1.2789	2.2338	2.9844	2.1499	2.1401	2.1401	1.0896
N3	2.5026	1.2789		1.4098	1.8640	2.6900	3.2038	3.2038	1.9777
O4	2.7474	2.2338	1.4098		0.9663	2.3409	3.5126	3.5126	3.2152
H5	3.6946	2.9844	1.8640	0.9663		3.2974	4.4346	4.4346	3.8350
H6	1.0892	2.1499	2.6900	2.3409	3.2974		1.7803	1.7803	3.1190
H7	1.0963	2.1401	3.2038	3.5126	4.4346	1.7803		1.7614	2.5896
H8	1.0963	2.1401	3.2038	3.5126	4.4346	1.7803	1.7614		2.5896
H9	2.2355	1.0896	1.9777	3.2152	3.8350	3.1190	2.5896	2.5896

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.404	C1	C2	H9	118.608
C2	C1	H6	111.365	C2	C1	H7	110.146
C2	C1	H8	110.146	C2	N3	O4	112.279
N3	C2	H9	112.988	N3	O4	H5	101.717
H6	C1	H7	109.088	H6	C1	H8	109.088
H7	C1	H8	106.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	0.115
3	N	-0.167
4	O	-0.430
5	H	0.333
6	H	0.153
7	H	0.127
8	H	0.127
9	H	0.111

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

	x	y	z	Total
	-0.614	0.169	0.000	0.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.527	-3.812	0.000
y	-3.812	-20.912	0.000
z	0.000	0.000	-24.767

Traceless
	x	y	z
x	0.312	-3.812	0.000
y	-3.812	2.735	0.000
z	0.000	0.000	-3.048

Polar
3z²-r²	-6.095
x²-y²	-1.615
xy	-3.812
xz	0.000
yz	0.000

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

	x	y	z
x	5.612	-1.286	0.000
y	-1.286	5.857	0.000
z	0.000	0.000	3.003

<r²> (average value of r²) Å²

<r²>	79.119
(<r²>)^1/2	8.895

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)