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 B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-209.060333
Energy at 298.15K	-209.066385
Nuclear repulsion energy	117.915124

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3705	84.25
2	A	3169	3035	9.97
3	A	3115	2983	15.07
4	A	3050	2921	17.72
5	A	1764	1690	0.77
6	A	1477	1415	9.39
7	A	1448	1386	13.51
8	A	1390	1331	19.46
9	A	1289	1234	51.43
10	A	1153	1104	4.39
11	A	1054	1009	154.09
12	A	918	879	4.27
13	A	568	544	12.42
14	A	318	305	3.21
15	A	3113	2982	12.80
16	A	1471	1409	7.02
17	A	1074	1029	0.53
18	A	916	877	7.20
19	A	422	405	122.97
20	A	291	278	0.64
21	A	213	204	0.29

Unscaled Zero Point Vibrational Energy (zpe) 16040.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15361.7 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 B1B95/6-31G(2df,p)

A	B	C
1.55525	0.14309	0.13429

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.293	1.294	0.000
C2	0.000	0.561	0.000
N3	0.011	-0.708	0.000
O4	1.306	-1.202	0.000
H5	1.167	-2.151	0.000
H6	-2.125	0.590	0.000
H7	-1.375	1.940	0.879
H8	-1.375	1.940	-0.879
H9	0.939	1.118	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4865	2.3893	3.6040	4.2341	1.0896	1.0940	1.0940	2.2393
C2	1.4865		1.2693	2.1945	2.9533	2.1249	2.1362	2.1362	1.0916
N3	2.3893	1.2693		1.3866	1.8498	2.4989	3.1152	3.1152	2.0482
O4	3.6040	2.1945	1.3866		0.9597	3.8708	4.2230	4.2230	2.3487
H5	4.2341	2.9533	1.8498	0.9597		4.2840	4.8966	4.8966	3.2773
H6	1.0896	2.1249	2.4989	3.8708	4.2840		1.7774	1.7774	3.1089
H7	1.0940	2.1362	3.1152	4.2230	4.8966	1.7774		1.7581	2.6080
H8	1.0940	2.1362	3.1152	4.2230	4.8966	1.7774	1.7581		2.6080
H9	2.2393	1.0916	2.0482	2.3487	3.2773	3.1089	2.6080	2.6080

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.022	C1	C2	H9	119.812
C2	C1	H6	110.196	C2	C1	H7	110.838
C2	C1	H8	110.838	C2	N3	O4	111.357
N3	C2	H9	120.166	N3	O4	H5	102.537
H6	C1	H7	108.975	H6	C1	H8	108.975
H7	C1	H8	106.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	0.075
3	N	-0.075
4	O	-0.411
5	H	0.317
6	H	0.151
7	H	0.143
8	H	0.143
9	H	0.112

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

	x	y	z	Total
	-0.283	0.442	0.000	0.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.565	-2.078	0.000
y	-2.078	-18.352	0.000
z	0.000	0.000	-24.534

Traceless
	x	y	z
x	-3.122	-2.078	0.000
y	-2.078	6.197	0.000
z	0.000	0.000	-3.075

Polar
3z²-r²	-6.150
x²-y²	-6.212
xy	-2.078
xz	0.000
yz	0.000

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

	x	y	z
x	5.331	-1.404	0.000
y	-1.404	6.792	0.000
z	0.000	0.000	3.360

<r²> (average value of r²) Å²

<r²>	90.577
(<r²>)^1/2	9.517

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-209.056833
Energy at 298.15K	-209.062805
HF Energy	-209.056833
Nuclear repulsion energy	120.625091

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3728	88.80
2	A'	3210	3074	5.44
3	A'	3184	3049	7.86
4	A'	3069	2939	11.13
5	A'	1780	1705	6.91
6	A'	1477	1414	16.46
7	A'	1404	1344	35.53
8	A'	1386	1328	26.70
9	A'	1349	1292	30.11
10	A'	1147	1098	9.60
11	A'	989	947	136.45
12	A'	930	890	5.77
13	A'	679	651	13.11
14	A'	306	293	1.26
15	A"	3130	2998	9.87
16	A"	1484	1421	7.90
17	A"	1061	1016	0.23
18	A"	872	835	11.12
19	A"	513	492	34.72
20	A"	395	378	78.42
21	A"	37	35	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16146.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15463.1 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 B1B95/6-31G(2df,p)

A	B	C
0.60873	0.21351	0.16281

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	0.480	0.000
C2	0.000	0.857	0.000
N3	1.008	0.085	0.000
O4	0.656	-1.254	0.000
H5	1.510	-1.688	0.000
H6	-1.563	-0.599	0.000
H7	-1.940	0.897	0.878
H8	-1.940	0.897	-0.878
H9	0.267	1.909	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4891	2.4807	2.7210	3.6621	1.0863	1.0928	1.0928	2.2268
C2	1.4891		1.2700	2.2102	2.9596	2.1359	2.1298	2.1298	1.0859
N3	2.4807	1.2700		1.3838	1.8427	2.6603	3.1818	3.1818	1.9696
O4	2.7210	2.2102	1.3838		0.9582	2.3135	3.4842	3.4842	3.1869
H5	3.6621	2.9596	1.8427	0.9582		3.2602	4.4002	4.4002	3.8066
H6	1.0863	2.1359	2.6603	2.3135	3.2602		1.7758	1.7758	3.1049
H7	1.0928	2.1298	3.1818	3.4842	4.4002	1.7758		1.7556	2.5817
H8	1.0928	2.1298	3.1818	3.4842	4.4002	1.7758	1.7556		2.5817
H9	2.2268	1.0859	1.9696	3.1869	3.8066	3.1049	2.5817	2.5817

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.904	C1	C2	H9	118.882
C2	C1	H6	111.096	C2	C1	H7	110.215
C2	C1	H8	110.215	C2	N3	O4	112.712
N3	C2	H9	113.214	N3	O4	H5	102.251
H6	C1	H7	109.160	H6	C1	H8	109.160
H7	C1	H8	106.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	0.058
3	N	-0.077
4	O	-0.421
5	H	0.321
6	H	0.169
7	H	0.148
8	H	0.148
9	H	0.127

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

	x	y	z	Total
	-0.608	0.077	0.000	0.613
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.419	-3.750	0.000
y	-3.750	-20.663	0.000
z	0.000	0.000	-24.542

Traceless
	x	y	z
x	0.184	-3.750	0.000
y	-3.750	2.818	0.000
z	0.000	0.000	-3.002

Polar
3z²-r²	-6.003
x²-y²	-1.756
xy	-3.750
xz	0.000
yz	0.000

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

	x	y	z
x	5.750	-1.177	0.000
y	-1.177	5.884	0.000
z	0.000	0.000	3.344

<r²> (average value of r²) Å²

<r²>	77.836
(<r²>)^1/2	8.822

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/6-31G(2df,p)

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: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)