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/cc-pVTZ

	hartrees
Energy at 0K	-209.220514
Energy at 298.15K	-209.226547
Nuclear repulsion energy	117.361942

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3695	88.45
2	A	3124	3019	13.95
3	A	3084	2981	14.07
4	A	3023	2922	18.94
5	A	1732	1674	1.41
6	A	1483	1434	11.07
7	A	1441	1392	7.76
8	A	1404	1357	19.37
9	A	1290	1247	56.26
10	A	1151	1113	3.88
11	A	1003	969	136.32
12	A	905	875	24.56
13	A	566	547	14.73
14	A	326	315	3.17
15	A	3067	2964	15.66
16	A	1479	1430	7.90
17	A	1084	1048	1.11
18	A	918	887	8.53
19	A	405	392	126.30
20	A	287	277	0.75
21	A	205	198	0.28

Unscaled Zero Point Vibrational Energy (zpe) 15899.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15368.1 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/cc-pVTZ

A	B	C
1.55530	0.14138	0.13277

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.288	1.313	0.000
C2	0.000	0.561	0.000
N3	-0.000	-0.707	0.000
O4	1.309	-1.222	0.000
H5	1.160	-2.173	0.000
H6	-2.131	0.625	0.000
H7	-1.357	1.959	0.878
H8	-1.357	1.959	-0.878
H9	0.943	1.108	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4910	2.3948	3.6285	4.2591	1.0881	1.0927	1.0927	2.2398
C2	1.4910		1.2677	2.2117	2.9697	2.1320	2.1372	2.1372	1.0901
N3	2.3948	1.2677		1.4070	1.8699	2.5127	3.1175	3.1175	2.0453
O4	3.6285	2.2117	1.4070		0.9621	3.9045	4.2423	4.2423	2.3586
H5	4.2591	2.9697	1.8699	0.9621		4.3200	4.9174	4.9174	3.2878
H6	1.0881	2.1320	2.5127	3.9045	4.3200		1.7749	1.7749	3.1116
H7	1.0927	2.1372	3.1175	4.2423	4.9174	1.7749		1.7562	2.6046
H8	1.0927	2.1372	3.1175	4.2423	4.9174	1.7749	1.7562		2.6046
H9	2.2398	1.0901	2.0453	2.3586	3.2878	3.1116	2.6046	2.6046

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.258	C1	C2	H9	119.598
C2	C1	H6	110.542	C2	C1	H7	110.674
C2	C1	H8	110.674	C2	N3	O4	111.461
N3	C2	H9	120.144	N3	O4	H5	102.610
H6	C1	H7	108.952	H6	C1	H8	108.952
H7	C1	H8	106.953

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.259	-0.432
2	C	-0.028	0.405
3	N	-0.052	-0.375
4	O	-0.254	-0.424
5	H	0.215	0.417
6	H	0.105	0.133
7	H	0.099	0.117
8	H	0.099	0.117
9	H	0.077	0.042

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

	x	y	z	Total
	-0.375	0.617	0.000	0.722
CHELPG
AIM
ESP	-0.367	0.603	0.000	0.706

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.494	-2.025	0.000
y	-2.025	-19.000	0.000
z	0.000	0.000	-25.214

Traceless
	x	y	z
x	-3.387	-2.025	0.000
y	-2.025	6.353	0.000
z	0.000	0.000	-2.967

Polar
3z²-r²	-5.934
x²-y²	-6.493
xy	-2.025
xz	0.000
yz	0.000

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

	x	y	z
x	5.894	-1.424	0.000
y	-1.424	7.353	0.000
z	0.000	0.000	3.834

<r²> (average value of r²) Å²

<r²>	91.852
(<r²>)^1/2	9.584

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-209.219678
Energy at 298.15K	-209.225642
HF Energy	-209.219678
Nuclear repulsion energy	119.819630

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3700	89.37
2	A'	3157	3051	8.52
3	A'	3137	3032	5.64
4	A'	3030	2929	12.76
5	A'	1735	1677	7.87
6	A'	1481	1431	16.57
7	A'	1407	1360	15.67
8	A'	1380	1334	27.04
9	A'	1342	1297	46.85
10	A'	1144	1106	11.22
11	A'	925	894	102.62
12	A'	905	875	42.66
13	A'	676	653	13.45
14	A'	313	302	1.32
15	A"	3072	2969	13.08
16	A"	1488	1439	8.54
17	A"	1069	1033	0.68
18	A"	868	839	13.26
19	A"	507	490	34.56
20	A"	395	382	80.44
21	A"	34	33	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15945.7 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15413.1 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/cc-pVTZ

A	B	C
0.60036	0.21030	0.16034

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.490	0.000
C2	0.000	0.859	0.000
N3	1.012	0.091	0.000
O4	0.660	-1.273	0.000
H5	1.520	-1.703	0.000
H6	-1.586	-0.587	0.000
H7	-1.942	0.913	0.877
H8	-1.942	0.913	-0.877
H9	0.267	1.911	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4940	2.4921	2.7472	3.6897	1.0851	1.0924	1.0924	2.2277
C2	1.4940		1.2709	2.2318	2.9793	2.1463	2.1315	2.1315	1.0855
N3	2.4921	1.2709		1.4087	1.8646	2.6854	3.1897	3.1897	1.9669
O4	2.7472	2.2318	1.4087		0.9617	2.3484	3.5098	3.5098	3.2082
H5	3.6897	2.9793	1.8646	0.9617		3.3006	4.4273	4.4273	3.8253
H6	1.0851	2.1463	2.6854	2.3484	3.3006		1.7738	1.7738	3.1106
H7	1.0924	2.1315	3.1897	3.5098	4.4273	1.7738		1.7543	2.5781
H8	1.0924	2.1315	3.1897	3.5098	4.4273	1.7738	1.7543		2.5781
H9	2.2277	1.0855	1.9669	3.2082	3.8253	3.1106	2.5781	2.5781

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.482	C1	C2	H9	118.588
C2	C1	H6	111.660	C2	C1	H7	110.027
C2	C1	H8	110.027	C2	N3	O4	112.698
N3	C2	H9	112.929	N3	O4	H5	102.086
H6	C1	H7	109.091	H6	C1	H8	109.091
H7	C1	H8	106.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.075
3	N	-0.056
4	O	-0.253
5	H	0.213
6	H	0.118
7	H	0.105
8	H	0.105
9	H	0.126

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

	x	y	z	Total
	-0.729	0.229	0.000	0.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.176	-3.813	0.000
y	-3.813	-21.410	0.000
z	0.000	0.000	-25.234

Traceless
	x	y	z
x	0.146	-3.813	0.000
y	-3.813	2.795	0.000
z	0.000	0.000	-2.941

Polar
3z²-r²	-5.881
x²-y²	-1.766
xy	-3.813
xz	0.000
yz	0.000

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

	x	y	z
x	6.301	-1.201	0.000
y	-1.201	6.409	0.000
z	0.000	0.000	3.830

<r²> (average value of r²) Å²

<r²>	79.199
(<r²>)^1/2	8.899

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)