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/6-31G**

	hartrees
Energy at 0K	-207.897240
Energy at 298.15K	-207.903424
Nuclear repulsion energy	118.626284

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4201	3792	115.33
2	A	3301	2980	28.90
3	A	3288	2968	1.06
4	A	3186	2876	25.05
5	A	1961	1770	7.91
6	A	1611	1454	8.53
7	A	1582	1428	16.65
8	A	1535	1385	26.61
9	A	1419	1281	73.52
10	A	1250	1128	10.14
11	A	1152	1040	143.77
12	A	992	896	3.02
13	A	612	552	15.16
14	A	353	319	2.35
15	A	3241	2926	28.19
16	A	1607	1451	7.94
17	A	1202	1085	2.46
18	A	1010	912	9.31
19	A	373	337	157.83
20	A	318	287	12.53
21	A	208	188	0.32

Unscaled Zero Point Vibrational Energy (zpe) 17201.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15525.8 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/6-31G**

A	B	C
1.59833	0.14376	0.13516

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.291	0.000
C2	0.000	0.549	0.000
N3	0.019	-0.702	0.000
O4	1.302	-1.195	0.000
H5	1.195	-2.131	0.000
H6	-2.130	0.598	0.000
H7	-1.371	1.930	0.875
H8	-1.371	1.930	-0.875
H9	0.927	1.106	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	2.3889	3.5976	4.2341	1.0820	1.0862	1.0862	2.2341
C2	1.4961		1.2509	2.1760	2.9341	2.1309	2.1334	2.1334	1.0813
N3	2.3889	1.2509		1.3747	1.8510	2.5113	3.1018	3.1018	2.0229
O4	3.5976	2.1760	1.3747		0.9424	3.8721	4.2036	4.2036	2.3304
H5	4.2341	2.9341	1.8510	0.9424		4.3015	4.8823	4.8823	3.2474
H6	1.0820	2.1309	2.5113	3.8721	4.3015		1.7656	1.7656	3.0994
H7	1.0862	2.1334	3.1018	4.2036	4.8823	1.7656		1.7508	2.5933
H8	1.0862	2.1334	3.1018	4.2036	4.8823	1.7656	1.7508		2.5933
H9	2.2341	1.0813	2.0229	2.3304	3.2474	3.0994	2.5933	2.5933

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.569	C1	C2	H9	119.303
C2	C1	H6	110.462	C2	C1	H7	110.410
C2	C1	H8	110.410	C2	N3	O4	111.851
N3	C2	H9	120.128	N3	O4	H5	104.485
H6	C1	H7	109.042	H6	C1	H8	109.042
H7	C1	H8	107.404

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.507	-0.339
2	H	0.359	0.440
3	N	-0.168	-0.389
4	C	0.139	-0.484
5	H	0.143	0.452
6	C	-0.382	0.102
7	H	0.152	0.089
8	H	0.132	0.089
9	H	0.132	0.040

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

	x	y	z	Total
	0.436	0.698	0.000	0.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.426	-1.957	0.000
y	-1.957	-18.517	0.000
z	0.000	0.000	-24.987

Traceless
	x	y	z
x	-3.674	-1.957	0.000
y	-1.957	6.690	0.000
z	0.000	0.000	-3.016

Polar
3z²-r²	-6.032
x²-y²	-6.910
xy	-1.957
xz	0.000
yz	0.000

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

	x	y	z
x	4.657	-1.187	0.000
y	-1.187	6.405	0.000
z	0.000	0.000	2.945

<r²> (average value of r²) Å²

<r²>	90.392
(<r²>)^1/2	9.507

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-207.896027
Energy at 298.15K	-207.902163
HF Energy	-207.896027
Nuclear repulsion energy	121.096499

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4204	3795	121.10
2	A'	3337	3012	21.86
3	A'	3324	3000	4.08
4	A'	3191	2880	20.02
5	A'	1970	1778	14.65
6	A'	1607	1451	13.27
7	A'	1548	1397	10.57
8	A'	1510	1363	61.16
9	A'	1481	1337	45.72
10	A'	1244	1123	14.73
11	A'	1082	976	139.29
12	A'	978	883	0.52
13	A'	730	658	15.66
14	A'	339	306	1.60
15	A"	3242	2926	25.30
16	A"	1617	1459	9.64
17	A"	1188	1072	1.17
18	A"	970	876	6.86
19	A"	529	478	16.65
20	A"	376	339	143.56
21	A"	48	43	0.11

Unscaled Zero Point Vibrational Energy (zpe) 17256.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15575.2 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/6-31G**

A	B	C
0.61766	0.21277	0.16297

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.472	0.000
C2	0.000	0.846	0.000
N3	1.000	0.091	0.000
O4	0.677	-1.245	0.000
H5	1.511	-1.682	0.000
H6	-1.591	-0.597	0.000
H7	-1.937	0.896	0.875
H8	-1.937	0.896	-0.875
H9	0.250	1.895	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4989	2.4808	2.7345	3.6633	1.0787	1.0862	1.0862	2.2180
C2	1.4989		1.2533	2.1978	2.9457	2.1486	2.1257	2.1257	1.0782
N3	2.4808	1.2533		1.3738	1.8451	2.6810	3.1681	3.1681	1.9540
O4	2.7345	2.1978	1.3738		0.9421	2.3588	3.4896	3.4896	3.1686
H5	3.6633	2.9457	1.8451	0.9421		3.2868	4.3931	4.3931	3.7931
H6	1.0787	2.1486	2.6810	2.3588	3.2868		1.7644	1.7644	3.0988
H7	1.0862	2.1257	3.1681	3.4896	4.3931	1.7644		1.7494	2.5587
H8	1.0862	2.1257	3.1681	3.4896	4.3931	1.7644	1.7494		2.5587
H9	2.2180	1.0782	1.9540	3.1686	3.7931	3.0988	2.5587	2.5587

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.468	C1	C2	H9	117.864
C2	C1	H6	111.903	C2	C1	H7	109.601
C2	C1	H8	109.601	C2	N3	O4	113.485
N3	C2	H9	113.668	N3	O4	H5	104.073
H6	C1	H7	109.174	H6	C1	H8	109.174
H7	C1	H8	107.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	0.119
3	N	-0.160
4	O	-0.513
5	H	0.362
6	H	0.174
7	H	0.135
8	H	0.135
9	H	0.147

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

	x	y	z	Total
	-0.695	0.365	0.000	0.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.792	-3.953	0.000
y	-3.953	-21.109	0.000
z	0.000	0.000	-25.006

Traceless
	x	y	z
x	0.265	-3.953	0.000
y	-3.953	2.790	0.000
z	0.000	0.000	-3.055

Polar
3z²-r²	-6.111
x²-y²	-1.683
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	5.250	-1.263	0.000
y	-1.263	5.507	0.000
z	0.000	0.000	2.941

<r²> (average value of r²) Å²

<r²>	78.030
(<r²>)^1/2	8.833

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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: HF/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)