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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-207.973260
Energy at 298.15K	-207.979459
HF Energy	-207.973260
Nuclear repulsion energy	118.898129

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4180	3781	127.41
2	A'	3268	2956	27.76
3	A'	3252	2941	2.34
4	A'	3163	2861	23.92
5	A'	1936	1751	8.34
6	A'	1600	1447	11.98
7	A'	1573	1423	14.26
8	A'	1526	1381	20.05
9	A'	1413	1278	64.61
10	A'	1244	1125	7.21
11	A'	1142	1033	151.76
12	A'	985	891	2.73
13	A'	611	553	14.71
14	A'	354	320	2.77
15	A"	3209	2903	24.25
16	A"	1597	1445	7.86
17	A"	1203	1088	3.21
18	A"	1008	912	8.13
19	A"	376	340	143.91
20	A"	320	290	4.93
21	A"	213	193	0.19

Unscaled Zero Point Vibrational Energy (zpe) 17086.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15456.7 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 HF/daug-cc-pVTZ

A	B	C
1.61591	0.14409	0.13557

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.294	1.293	0.000
C2	0.000	0.547	0.000
N3	0.020	-0.698	0.000
O4	1.295	-1.199	0.000
H5	1.185	-2.132	0.000
H6	-2.127	0.607	0.000
H7	-1.359	1.932	0.874
H8	-1.359	1.932	-0.874
H9	0.928	1.101	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4935	2.3855	3.5937	4.2280	1.0798	1.0844	1.0844	2.2297
C2	1.4935		1.2456	2.1743	2.9296	2.1280	2.1277	2.1277	1.0802
N3	2.3855	1.2456		1.3703	1.8476	2.5122	3.0952	3.0952	2.0152
O4	3.5937	2.1743	1.3703		0.9393	3.8694	4.1964	4.1964	2.3294
H5	4.2280	2.9296	1.8476	0.9393		4.2976	4.8732	4.8732	3.2433
H6	1.0798	2.1280	2.5122	3.8694	4.2976		1.7637	1.7637	3.0945
H7	1.0844	2.1277	3.0952	4.1964	4.8732	1.7637		1.7480	2.5848
H8	1.0844	2.1277	3.0952	4.1964	4.8732	1.7637	1.7480		2.5848
H9	2.2297	1.0802	2.0152	2.3294	3.2433	3.0945	2.5848	2.5848

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.869	C1	C2	H9	119.198
C2	C1	H6	110.549	C2	C1	H7	110.244
C2	C1	H8	110.244	C2	N3	O4	112.357
N3	C2	H9	119.933	N3	O4	H5	104.715
H6	C1	H7	109.162	H6	C1	H8	109.162
H7	C1	H8	107.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.630
2	C	-0.341
3	N	-0.820
4	O	-1.139
5	H	0.631
6	H	0.346
7	H	0.493
8	H	0.493
9	H	0.967

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

	x	y	z	Total
	-0.436	0.871	0.000	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.683	-1.905	0.000
y	-1.905	-18.919	0.000
z	0.000	0.000	-25.264

Traceless
	x	y	z
x	-3.592	-1.905	0.000
y	-1.905	6.555	0.000
z	0.000	0.000	-2.962

Polar
3z²-r²	-5.925
x²-y²	-6.764
xy	-1.905
xz	0.000
yz	0.000

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

	x	y	z
x	5.755	-1.230	0.000
y	-1.230	7.110	0.000
z	0.000	0.000	4.196

<r²> (average value of r²) Å²

<r²>	90.357
(<r²>)^1/2	9.506

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-207.971665
Energy at 298.15K	-207.977831
HF Energy	-207.971665
Nuclear repulsion energy	121.327692

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4182	3783	130.84
2	A	3308	2992	19.82
3	A	3293	2979	0.79
4	A	3211	2904	21.76
5	A	3168	2865	19.16
6	A	1942	1757	17.20
7	A	1606	1453	8.47
8	A	1597	1444	16.14
9	A	1535	1388	9.54
10	A	1508	1364	55.50
11	A	1474	1333	37.65
12	A	1237	1119	13.57
13	A	1185	1072	1.69
14	A	1073	971	142.40
15	A	968	875	6.82
16	A	968	875	2.56
17	A	727	658	14.84
18	A	533	482	16.91
19	A	390	353	122.12
20	A	337	305	1.55
21	A	57	52	0.01

Unscaled Zero Point Vibrational Energy (zpe) 17148.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15512.1 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 HF/daug-cc-pVTZ

A	B	C
0.62323	0.21259	0.16324

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	-0.479	-0.000
C2	-0.500	0.678	0.000
N3	0.748	0.662	-0.000
O4	1.286	-0.598	0.000
H5	2.214	-0.453	-0.000
H6	-0.937	-1.425	-0.001
H7	-2.089	-0.420	0.874
H8	-2.091	-0.419	-0.873
H9	-0.917	1.670	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4970	2.4761	2.7385	3.6637	1.0765	1.0844	1.0844	2.2144
C2	1.4970		1.2484	2.1954	2.9404	2.1484	2.1203	2.1203	1.0760
N3	2.4761	1.2484		1.3693	1.8412	2.6819	3.1598	3.1604	1.9469
O4	2.7385	2.1954	1.3693		0.9390	2.3718	3.4912	3.4925	3.1621
H5	3.6637	2.9404	1.8412	0.9390		3.2972	4.3911	4.3924	3.7829
H6	1.0765	2.1484	2.6819	2.3718	3.2972		1.7618	1.7618	3.0958
H7	1.0844	2.1203	3.1598	3.4912	4.3911	1.7618		1.7463	2.5512
H8	1.0844	2.1203	3.1604	3.4925	4.3924	1.7618	1.7463		2.5506
H9	2.2144	1.0760	1.9469	3.1621	3.7829	3.0958	2.5512	2.5506

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.589	C1	C2	H9	117.846
C2	C1	H6	112.165	C2	C1	H7	109.406
C2	C1	H8	109.409	C2	N3	O4	113.915
N3	C2	H9	113.565	N3	O4	H5	104.253
H6	C1	H7	109.239	H6	C1	H8	109.238
H7	C1	H8	107.260

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.585
2	C	-0.396
3	N	-1.189
4	O	-0.430
5	H	0.256
6	H	0.472
7	H	0.420
8	H	0.420
9	H	1.033

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

	x	y	z	Total
	-0.960	-0.219	-0.000	0.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.827	-1.996	-0.001
y	-1.996	-25.860	0.001
z	-0.001	0.001	-25.286

Traceless
	x	y	z
x	6.746	-1.996	-0.001
y	-1.996	-3.804	0.001
z	-0.001	0.001	-2.942

Polar
3z²-r²	-5.884
x²-y²	7.033
xy	-1.996
xz	-0.001
yz	0.001

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

	x	y	z
x	7.314	-0.330	-0.000
y	-0.330	5.256	0.000
z	-0.000	0.000	4.206

<r²> (average value of r²) Å²

<r²>	78.150
(<r²>)^1/2	8.840

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)