CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-208.969063
Energy at 298.15K	-208.975093
HF Energy	-208.969063
Nuclear repulsion energy	120.448977

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3745	105.09
2	A'	3186	3060	7.09
3	A'	3165	3040	6.01
4	A'	3053	2932	12.23
5	A'	1768	1698	9.43
6	A'	1476	1418	23.28
7	A'	1405	1349	25.91
8	A'	1384	1329	37.62
9	A'	1347	1294	33.77
10	A'	1152	1106	9.16
11	A'	976	937	150.02
12	A'	931	894	4.63
13	A'	687	660	12.28
14	A'	316	304	1.47
15	A"	3109	2986	12.53
16	A"	1483	1424	12.07
17	A"	1063	1021	0.50
18	A"	869	835	14.90
19	A"	517	496	41.99
20	A"	402	386	90.85
21	A"	50	48	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16118.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15480.5 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 HSEh1PBE/6-311G**

A	B	C
0.60630	0.21305	0.16239

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	0.482	0.000
C2	0.000	0.858	0.000
N3	1.009	0.085	0.000
O4	0.656	-1.257	0.000
H5	1.510	-1.692	0.000
H6	-1.565	-0.599	0.000
H7	-1.941	0.900	0.880
H8	-1.941	0.900	-0.880
H9	0.272	1.912	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4897	2.4825	2.7242	3.6656	1.0881	1.0947	1.0947	2.2318
C2	1.4897		1.2713	2.2145	2.9639	2.1389	2.1312	2.1312	1.0880
N3	2.4825	1.2713		1.3878	1.8466	2.6642	3.1844	3.1844	1.9695
O4	2.7242	2.2145	1.3878		0.9587	2.3167	3.4884	3.4884	3.1916
H5	3.6656	2.9639	1.8466	0.9587		3.2639	4.4048	4.4048	3.8104
H6	1.0881	2.1389	2.6642	2.3167	3.2639		1.7785	1.7785	3.1115
H7	1.0947	2.1312	3.1844	3.4884	4.4048	1.7785		1.7592	2.5872
H8	1.0947	2.1312	3.1844	3.4884	4.4048	1.7785	1.7592		2.5872
H9	2.2318	1.0880	1.9695	3.1916	3.8104	3.1115	2.5872	2.5872

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.911	C1	C2	H9	119.127
C2	C1	H6	111.190	C2	C1	H7	110.166
C2	C1	H8	110.166	C2	N3	O4	112.697
N3	C2	H9	112.961	N3	O4	H5	102.254
H6	C1	H7	109.136	H6	C1	H8	109.136
H7	C1	H8	106.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	C	-0.017
3	N	-0.135
4	O	-0.327
5	H	0.267
6	H	0.160
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
	-0.611	0.139	0.000	0.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.846	-3.953	0.000
y	-3.953	-21.038	0.000
z	0.000	0.000	-25.048

Traceless
	x	y	z
x	0.197	-3.953	0.000
y	-3.953	2.909	0.000
z	0.000	0.000	-3.106

Polar
3z²-r²	-6.212
x²-y²	-1.808
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	5.870	-1.248	0.000
y	-1.248	5.960	0.000
z	0.000	0.000	3.363

<r²> (average value of r²) Å²

<r²>	78.271
(<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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)