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/cc-pVTZ

	hartrees
Energy at 0K	-209.119728
Energy at 298.15K	-209.125788
Nuclear repulsion energy	118.149712

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3718	95.92
2	A	3164	3028	11.50
3	A	3117	2983	14.54
4	A	3054	2923	17.56
5	A	1768	1692	1.07
6	A	1482	1418	11.75
7	A	1449	1387	8.47
8	A	1397	1337	22.84
9	A	1294	1238	54.64
10	A	1158	1108	3.57
11	A	1041	996	159.14
12	A	919	880	8.30
13	A	570	546	13.41
14	A	323	309	3.18
15	A	3110	2976	13.46
16	A	1476	1413	8.34
17	A	1081	1035	1.25
18	A	919	880	8.84
19	A	413	395	128.35
20	A	293	280	0.52
21	A	206	198	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16058.6 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 15369.7 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/cc-pVTZ

A	B	C
1.56749	0.14353	0.13474

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.288	1.295	0.000
C2	0.000	0.560	0.000
N3	0.007	-0.704	0.000
O4	1.302	-1.205	0.000
H5	1.164	-2.152	0.000
H6	-2.119	0.598	0.000
H7	-1.364	1.939	0.876
H8	-1.364	1.939	-0.876
H9	0.939	1.108	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4829	2.3814	3.5996	4.2302	1.0854	1.0899	1.0899	2.2346
C2	1.4829		1.2632	2.1929	2.9510	2.1198	2.1283	2.1283	1.0878
N3	2.3814	1.2632		1.3890	1.8539	2.4932	3.1031	3.1031	2.0376
O4	3.5996	2.1929	1.3890		0.9576	3.8677	4.2139	4.2139	2.3412
H5	4.2302	2.9510	1.8539	0.9576		4.2831	4.8881	4.8881	3.2681
H6	1.0854	2.1198	2.4932	3.8677	4.2831		1.7711	1.7711	3.1009
H7	1.0899	2.1283	3.1031	4.2139	4.8881	1.7711		1.7523	2.6001
H8	1.0899	2.1283	3.1031	4.2139	4.8881	1.7711	1.7523		2.6001
H9	2.2346	1.0878	2.0376	2.3412	3.2681	3.1009	2.6001	2.6001

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.061	C1	C2	H9	119.963
C2	C1	H6	110.291	C2	C1	H7	110.708
C2	C1	H8	110.708	C2	N3	O4	111.458
N3	C2	H9	119.977	N3	O4	H5	102.834
H6	C1	H7	109.019	H6	C1	H8	109.019
H7	C1	H8	107.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.044
3	N	-0.061
4	O	-0.255
5	H	0.225
6	H	0.124
7	H	0.117
8	H	0.117
9	H	0.094

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

	x	y	z	Total
	-0.340	0.556	0.000	0.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.146	-2.075	0.000
y	-2.075	-18.726	0.000
z	0.000	0.000	-24.982

Traceless
	x	y	z
x	-3.292	-2.075	0.000
y	-2.075	6.339	0.000
z	0.000	0.000	-3.047

Polar
3z²-r²	-6.093
x²-y²	-6.421
xy	-2.075
xz	0.000
yz	0.000

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

	x	y	z
x	5.798	-1.384	0.000
y	-1.384	7.195	0.000
z	0.000	0.000	3.800

<r²> (average value of r²) Å²

<r²>	90.592
(<r²>)^1/2	9.518

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-209.119256
Energy at 298.15K	-209.125242
HF Energy	-209.119256
Nuclear repulsion energy	120.723594

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3721	97.60
2	A'	3194	3057	6.73
3	A'	3172	3035	6.47
4	A'	3061	2930	11.79
5	A'	1771	1695	8.30
6	A'	1476	1413	17.74
7	A'	1402	1342	26.06
8	A'	1383	1324	28.94
9	A'	1346	1288	38.28
10	A'	1146	1097	9.45
11	A'	966	925	146.55
12	A'	928	888	3.17
13	A'	678	649	12.76
14	A'	304	291	1.37
15	A"	3114	2981	10.97
16	A"	1485	1421	9.03
17	A"	1065	1019	0.70
18	A"	872	835	13.51
19	A"	512	490	36.42
20	A"	403	385	80.30
21	A"	37	36	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16101.4 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 15410.6 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 B1B95/cc-pVTZ

A	B	C
0.60800	0.21424	0.16315

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.437	0.480	0.000
C2	0.000	0.856	0.000
N3	1.007	0.088	0.000
O4	0.654	-1.256	0.000
H5	1.506	-1.692	0.000
H6	-1.564	-0.596	0.000
H7	-1.933	0.898	0.875
H8	-1.933	0.898	-0.875
H9	0.268	1.906	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4855	2.4750	2.7172	3.6575	1.0829	1.0897	1.0897	2.2227
C2	1.4855		1.2664	2.2106	2.9599	2.1341	2.1225	2.1225	1.0832
N3	2.4750	1.2664		1.3891	1.8486	2.6602	3.1727	3.1727	1.9621
O4	2.7172	2.2106	1.3891		0.9574	2.3139	3.4782	3.4782	3.1846
H5	3.6575	2.9599	1.8486	0.9574		3.2598	4.3936	4.3936	3.8046
H6	1.0829	2.1341	2.6602	2.3139	3.2598		1.7705	1.7705	3.1005
H7	1.0897	2.1225	3.1727	3.4782	4.3936	1.7705		1.7504	2.5741
H8	1.0897	2.1225	3.1727	3.4782	4.3936	1.7705	1.7504		2.5741
H9	2.2227	1.0832	1.9621	3.1846	3.8046	3.1005	2.5741	2.5741

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.977	C1	C2	H9	119.006
C2	C1	H6	111.413	C2	C1	H7	110.067
C2	C1	H8	110.067	C2	N3	O4	112.624
N3	C2	H9	113.018	N3	O4	H5	102.397
H6	C1	H7	109.154	H6	C1	H8	109.154
H7	C1	H8	106.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.339
2	C	-0.092
3	N	-0.066
4	O	-0.255
5	H	0.224
6	H	0.136
7	H	0.123
8	H	0.123
9	H	0.144

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

	x	y	z	Total
	-0.695	0.156	0.000	0.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.904	-3.826	0.000
y	-3.826	-21.095	0.000
z	0.000	0.000	-25.003

Traceless
	x	y	z
x	0.145	-3.826	0.000
y	-3.826	2.859	0.000
z	0.000	0.000	-3.004

Polar
3z²-r²	-6.008
x²-y²	-1.810
xy	-3.826
xz	0.000
yz	0.000

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

	x	y	z
x	6.209	-1.158	0.000
y	-1.158	6.269	0.000
z	0.000	0.000	3.795

<r²> (average value of r²) Å²

<r²>	77.972
(<r²>)^1/2	8.830

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)