CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-208.950855
Energy at 298.15K	-208.956877
HF Energy	-208.950855
Nuclear repulsion energy	120.460030

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3747	105.60
2	A'	3188	3058	6.87
3	A'	3168	3040	5.61
4	A'	3055	2931	11.76
5	A'	1771	1699	9.39
6	A'	1476	1416	23.30
7	A'	1404	1347	26.07
8	A'	1384	1328	38.28
9	A'	1347	1293	33.43
10	A'	1152	1105	9.03
11	A'	982	942	149.16
12	A'	931	894	5.55
13	A'	687	659	12.14
14	A'	316	303	1.49
15	A"	3112	2985	11.92
16	A"	1482	1422	12.15
17	A"	1063	1020	0.50
18	A"	870	835	14.97
19	A"	517	496	42.66
20	A"	403	387	90.13
21	A"	44	42	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16129.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15474.2 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 PBE1PBE/6-311G**

A	B	C
0.60702	0.21294	0.16238

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	0.482	0.000
C2	0.000	0.858	0.000
N3	1.009	0.084	0.000
O4	0.656	-1.257	0.000
H5	1.511	-1.691	0.000
H6	-1.567	-0.599	0.000
H7	-1.941	0.902	0.880
H8	-1.941	0.902	-0.880
H9	0.273	1.911	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4898	2.4831	2.7249	3.6662	1.0883	1.0948	1.0948	2.2319
C2	1.4898		1.2715	2.2137	2.9630	2.1395	2.1311	2.1311	1.0882
N3	2.4831	1.2715		1.3866	1.8452	2.6656	3.1849	3.1849	1.9695
O4	2.7249	2.2137	1.3866		0.9586	2.3189	3.4893	3.4893	3.1907
H5	3.6662	2.9630	1.8452	0.9586		3.2661	4.4054	4.4054	3.8091
H6	1.0883	2.1395	2.6656	2.3189	3.2661		1.7788	1.7788	3.1121
H7	1.0948	2.1311	3.1849	3.4893	4.4054	1.7788		1.7596	2.5870
H8	1.0948	2.1311	3.1849	3.4893	4.4054	1.7788	1.7596		2.5870
H9	2.2319	1.0882	1.9695	3.1907	3.8091	3.1121	2.5870	2.5870

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.953	C1	C2	H9	119.121
C2	C1	H6	111.219	C2	C1	H7	110.147
C2	C1	H8	110.147	C2	N3	O4	112.707
N3	C2	H9	112.927	N3	O4	H5	102.227
H6	C1	H7	109.135	H6	C1	H8	109.135
H7	C1	H8	106.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	C	-0.014
3	N	-0.137
4	O	-0.327
5	H	0.267
6	H	0.161
7	H	0.140
8	H	0.140
9	H	0.131

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

	x	y	z	Total
	-0.609	0.135	0.000	0.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.830	-3.953	0.000
y	-3.953	-21.030	0.000
z	0.000	0.000	-25.042

Traceless
	x	y	z
x	0.206	-3.953	0.000
y	-3.953	2.906	0.000
z	0.000	0.000	-3.113

Polar
3z²-r²	-6.225
x²-y²	-1.800
xy	-3.953
xz	0.000
yz	0.000

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

	x	y	z
x	5.862	-1.247	0.000
y	-1.247	5.950	0.000
z	0.000	0.000	3.361

<r²> (average value of r²) Å²

<r²>	78.272
(<r²>)^1/2	8.847

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: PBE1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)