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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-209.220518
Energy at 298.15K	-209.226550
HF Energy	-209.220518
Nuclear repulsion energy	117.354273

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3696	88.40
2	A'	3123	3019	13.91
3	A'	3084	2981	14.05
4	A'	3023	2922	18.89
5	A'	1732	1675	1.43
6	A'	1483	1434	11.07
7	A'	1440	1392	7.77
8	A'	1404	1357	19.33
9	A'	1290	1247	56.24
10	A'	1151	1113	3.89
11	A'	1002	968	135.48
12	A'	905	875	25.12
13	A'	566	547	14.75
14	A'	326	316	3.16
15	A"	3067	2965	15.63
16	A"	1479	1430	7.92
17	A"	1084	1048	1.10
18	A"	917	887	8.53
19	A"	404	391	126.18
20	A"	287	277	0.81
21	A"	205	198	0.29

Unscaled Zero Point Vibrational Energy (zpe) 15897.9 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15368.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.55524	0.14135	0.13275

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.287	1.313	0.000
C2	0.000	0.561	0.000
N3	-0.001	-0.707	0.000
O4	1.309	-1.222	0.000
H5	1.160	-2.173	0.000
H6	-2.131	0.626	0.000
H7	-1.356	1.960	0.878
H8	-1.356	1.960	-0.878
H9	0.943	1.108	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4912	2.3949	3.6290	4.2593	1.0880	1.0926	1.0926	2.2396
C2	1.4912		1.2675	2.2119	2.9695	2.1321	2.1371	2.1371	1.0900
N3	2.3949	1.2675		1.4075	1.8700	2.5130	3.1174	3.1174	2.0452
O4	3.6290	2.2119	1.4075		0.9620	3.9052	4.2425	4.2425	2.3587
H5	4.2593	2.9695	1.8700	0.9620		4.3205	4.9173	4.9173	3.2877
H6	1.0880	2.1321	2.5130	3.9052	4.3205		1.7749	1.7749	3.1114
H7	1.0926	2.1371	3.1174	4.2425	4.9173	1.7749		1.7562	2.6041
H8	1.0926	2.1371	3.1174	4.2425	4.9173	1.7749	1.7562		2.6041
H9	2.2396	1.0900	2.0452	2.3587	3.2877	3.1114	2.6041	2.6041

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.266	C1	C2	H9	119.572
C2	C1	H6	110.543	C2	C1	H7	110.661
C2	C1	H8	110.661	C2	N3	O4	111.450
N3	C2	H9	120.162	N3	O4	H5	102.593
H6	C1	H7	108.961	H6	C1	H8	108.961
H7	C1	H8	106.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	C	-0.028
3	N	-0.052
4	O	-0.255
5	H	0.215
6	H	0.105
7	H	0.099
8	H	0.099
9	H	0.077

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

	x	y	z	Total
	-0.376	0.620	0.000	0.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.496	-2.022	0.002
y	-2.022	-19.001	-0.005
z	0.002	-0.005	-25.213

Traceless
	x	y	z
x	-3.389	-2.022	0.002
y	-2.022	6.354	-0.005
z	0.002	-0.005	-2.965

Polar
3z²-r²	-5.929
x²-y²	-6.495
xy	-2.022
xz	0.002
yz	-0.005

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

	x	y	z
x	5.893	-1.424	-0.001
y	-1.424	7.353	-0.002
z	-0.001	-0.002	3.834

<r²> (average value of r²) Å²

<r²>	91.863
(<r²>)^1/2	9.585

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-209.219673
Energy at 298.15K	-209.225627
HF Energy	-209.219673
Nuclear repulsion energy	119.815691

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3699	89.39
2	A'	3156	3051	8.71
3	A'	3136	3032	5.47
4	A'	3030	2929	12.75
5	A'	1735	1677	7.88
6	A'	1480	1431	16.45
7	A'	1406	1360	15.73
8	A'	1379	1333	26.09
9	A'	1342	1298	47.77
10	A'	1144	1106	11.24
11	A'	925	894	104.70
12	A'	905	875	40.66
13	A'	675	653	13.46
14	A'	312	302	1.31
15	A"	3071	2969	13.09
16	A"	1489	1439	8.56
17	A"	1069	1034	0.67
18	A"	867	838	13.26
19	A"	506	489	32.98
20	A"	391	378	82.04
21	A"	33	32	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15939.0 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15408.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.60055	0.21022	0.16031

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

Geometric Data calculated at B3LYPultrafine/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	1.013	0.091	0.000
O4	0.660	-1.273	0.000
H5	1.520	-1.703	0.000
H6	-1.587	-0.586	0.000
H7	-1.942	0.914	0.877
H8	-1.942	0.914	-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	2.4923	2.7479	3.6903	1.0852	1.0924	1.0924	2.2274
C2	1.4940		1.2709	2.2318	2.9793	2.1468	2.1314	2.1314	1.0855
N3	2.4923	1.2709		1.4086	1.8646	2.6866	3.1898	3.1898	1.9668
O4	2.7479	2.2318	1.4086		0.9617	2.3502	3.5104	3.5104	3.2081
H5	3.6903	2.9793	1.8646	0.9617		3.3023	4.4278	4.4278	3.8253
H6	1.0852	2.1468	2.6866	2.3502	3.3023		1.7737	1.7737	3.1108
H7	1.0924	2.1314	3.1898	3.5104	4.4278	1.7737		1.7542	2.5775
H8	1.0924	2.1314	3.1898	3.5104	4.4278	1.7737	1.7542		2.5775
H9	2.2274	1.0855	1.9668	3.2081	3.8253	3.1108	2.5775	2.5775

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.511	C1	C2	H9	118.566
C2	C1	H6	111.701	C2	C1	H7	110.017
C2	C1	H8	110.017	C2	N3	O4	112.701
N3	C2	H9	112.923	N3	O4	H5	102.093
H6	C1	H7	109.081	H6	C1	H8	109.081
H7	C1	H8	106.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-23.175	-3.813	0.000
y	-3.813	-21.410	0.000
z	0.000	0.000	-25.234

Traceless
	x	y	z
x	0.147	-3.813	0.000
y	-3.813	2.794	0.000
z	0.000	0.000	-2.941

Polar
3z²-r²	-5.882
x²-y²	-1.764
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>	79.212
(<r²>)^1/2	8.900

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)