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/Def2TZVPP

	hartrees
Energy at 0K	-209.229575
Energy at 298.15K	-209.235596
HF Energy	-209.229575
Nuclear repulsion energy	117.374551

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3689	90.30
2	A'	3128	3011	13.23
3	A'	3089	2973	13.05
4	A'	3027	2913	18.34
5	A'	1732	1667	1.25
6	A'	1483	1428	11.16
7	A'	1441	1387	6.96
8	A'	1404	1352	19.38
9	A'	1290	1242	55.52
10	A'	1152	1109	3.95
11	A'	1001	964	137.30
12	A'	904	871	27.01
13	A'	567	545	15.13
14	A'	327	315	3.24
15	A"	3071	2956	14.19
16	A"	1479	1424	8.29
17	A"	1084	1044	1.26
18	A"	917	883	8.71
19	A"	407	392	131.43
20	A"	288	277	0.52
21	A"	202	194	0.21

Unscaled Zero Point Vibrational Energy (zpe) 15912.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 15316.9 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/Def2TZVPP

A	B	C
1.55750	0.14135	0.13276

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.311	0.000
C2	0.000	0.567	0.000
N3	0.016	-0.699	0.000
O4	1.305	-1.232	0.000
H5	1.160	-2.181	0.000
H6	-2.133	0.617	0.000
H7	-1.368	1.956	0.879
H8	-1.368	1.956	-0.879
H9	0.935	1.128	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4937	2.3999	3.6369	4.2695	1.0880	1.0922	1.0922	2.2381
C2	1.4937		1.2665	2.2224	2.9837	2.1336	2.1378	2.1378	1.0906
N3	2.3999	1.2665		1.3948	1.8730	2.5195	3.1197	3.1197	2.0458
O4	3.6369	2.2224	1.3948		0.9604	3.9032	4.2513	4.2513	2.3891
H5	4.2695	2.9837	1.8730	0.9604		4.3217	4.9273	4.9273	3.3175
H6	1.0880	2.1336	2.5195	3.9032	4.3217		1.7750	1.7750	3.1107
H7	1.0922	2.1378	3.1197	4.2513	4.9273	1.7750		1.7578	2.6000
H8	1.0922	2.1378	3.1197	4.2513	4.9273	1.7750	1.7578		2.6000
H9	2.2381	1.0906	2.0458	2.3891	3.3175	3.1107	2.6000	2.6000

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.568	C1	C2	H9	119.176
C2	C1	H6	110.481	C2	C1	H7	110.558
C2	C1	H8	110.558	C2	N3	O4	113.166
N3	C2	H9	120.256	N3	O4	H5	103.828
H6	C1	H7	109.003	H6	C1	H8	109.003
H7	C1	H8	107.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.033
3	N	-0.083
4	O	-0.232
5	H	0.204
6	H	0.093
7	H	0.088
8	H	0.088
9	H	0.080

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

	x	y	z	Total
	-0.400	0.682	0.000	0.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.645	-2.038	0.000
y	-2.038	-19.094	0.000
z	0.000	0.000	-25.360

Traceless
	x	y	z
x	-3.418	-2.038	0.000
y	-2.038	6.409	0.000
z	0.000	0.000	-2.991

Polar
3z²-r²	-5.982
x²-y²	-6.551
xy	-2.038
xz	0.000
yz	0.000

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

	x	y	z
x	6.000	-1.433	0.000
y	-1.433	7.479	0.000
z	0.000	0.000	4.058

<r²> (average value of r²) Å²

<r²>	91.943
(<r²>)^1/2	9.589

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-209.228692
Energy at 298.15K	-209.234579
HF Energy	-209.228692
Nuclear repulsion energy	119.805424

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3692	91.32
2	A	3161	3042	8.36
3	A	3141	3024	4.72
4	A	3075	2960	11.83
5	A	3033	2920	12.28
6	A	1736	1671	8.68
7	A	1487	1431	9.18
8	A	1480	1425	16.22
9	A	1407	1354	14.73
10	A	1379	1328	25.57
11	A	1343	1292	50.04
12	A	1143	1100	11.14
13	A	1069	1029	0.70
14	A	924	890	99.67
15	A	904	870	48.71
16	A	870	837	13.65
17	A	676	651	13.27
18	A	505	486	35.40
19	A	394	379	84.10
20	A	312	300	1.40
21	A	3	3	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15938.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 15342.6 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/Def2TZVPP

A	B	C
0.60219	0.20969	0.16011

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.430	-0.491	0.001
C2	-0.527	0.689	-0.010
N3	0.750	0.686	0.012
O4	1.287	-0.610	-0.000
H5	2.238	-0.440	-0.033
H6	-0.888	-1.428	0.020
H7	-2.111	-0.447	0.863
H8	-2.098	-0.483	-0.863
H9	-0.944	1.687	-0.020

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4850	2.4765	2.7192	3.6682	1.0827	1.0999	1.0920	2.2315
C2	1.4850		1.2769	2.2307	2.9868	2.1473	2.1355	2.1369	1.0823
N3	2.4765	1.2769		1.4025	1.8670	2.6740	3.1922	3.1998	1.9678
O4	2.7192	2.2307	1.4025		0.9666	2.3241	3.5096	3.4953	3.2020
H5	3.6682	2.9868	1.8670	0.9666		3.2789	4.4403	4.4148	3.8278
H6	1.0827	2.1473	2.6740	2.3241	3.2789		1.7799	1.7709	3.1160
H7	1.0999	2.1355	3.1922	3.5096	4.4403	1.7799		1.7265	2.5883
H8	1.0920	2.1369	3.1998	3.4953	4.4148	1.7709	1.7265		2.5979
H9	2.2315	1.0823	1.9678	3.2020	3.8278	3.1160	2.5883	2.5979

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.293	C1	C2	H9	119.915
C2	C1	H6	112.559	C2	C1	H7	110.532
C2	C1	H8	111.128	C2	N3	O4	112.640
N3	C2	H9	112.784	N3	O4	H5	102.454
H6	C1	H7	109.274	H6	C1	H8	109.046
H7	C1	H8	103.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.056
3	N	-0.082
4	O	-0.235
5	H	0.203
6	H	0.104
7	H	0.090
8	H	0.090
9	H	0.105

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

	x	y	z	Total
	-0.786	-0.275	-0.002	0.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.937	-1.882	-0.007
y	-1.882	-25.916	0.002
z	-0.007	0.002	-25.392

Traceless
	x	y	z
x	6.717	-1.882	-0.007
y	-1.882	-3.751	0.002
z	-0.007	0.002	-2.966

Polar
3z²-r²	-5.931
x²-y²	6.979
xy	-1.882
xz	-0.007
yz	0.002

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

	x	y	z
x	7.649	-0.352	-0.001
y	-0.352	5.347	-0.000
z	-0.001	-0.000	4.057

<r²> (average value of r²) Å²

<r²>	79.383
(<r²>)^1/2	8.910

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)