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/cc-pVDZ

	hartrees
Energy at 0K	-207.907080
Energy at 298.15K	-207.913304
Nuclear repulsion energy	118.604981

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4166	3783	139.61
2	A	3298	2995	23.74
3	A	3281	2979	4.22
4	A	3183	2890	26.82
5	A	1957	1777	8.30
6	A	1584	1438	19.62
7	A	1569	1425	13.85
8	A	1511	1372	22.73
9	A	1407	1278	60.29
10	A	1241	1127	7.88
11	A	1148	1042	147.83
12	A	985	895	3.09
13	A	612	556	14.48
14	A	351	319	2.47
15	A	3245	2947	25.40
16	A	1577	1432	8.37
17	A	1190	1080	2.41
18	A	1002	910	8.93
19	A	383	348	148.14
20	A	320	291	6.40
21	A	222	201	0.51

Unscaled Zero Point Vibrational Energy (zpe) 17115.5 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15540.9 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 HF/cc-pVDZ

A	B	C
1.59084	0.14392	0.13530

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.292	0.000
C2	0.000	0.548	0.000
N3	0.019	-0.704	0.000
O4	1.299	-1.194	0.000
H5	1.188	-2.132	0.000
H6	-2.133	0.596	0.000
H7	-1.366	1.935	0.881
H8	-1.366	1.935	-0.881
H9	0.935	1.106	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4952	2.3911	3.5941	4.2311	1.0886	1.0926	1.0926	2.2396
C2	1.4952		1.2522	2.1729	2.9318	2.1339	2.1368	2.1368	1.0889
N3	2.3911	1.2522		1.3698	1.8454	2.5147	3.1081	3.1081	2.0287
O4	3.5941	2.1729	1.3698		0.9445	3.8705	4.2033	4.2033	2.3290
H5	4.2311	2.9318	1.8454	0.9445		4.2981	4.8829	4.8829	3.2484
H6	1.0886	2.1339	2.5147	3.8705	4.2981		1.7773	1.7773	3.1106
H7	1.0926	2.1368	3.1081	4.2033	4.8829	1.7773		1.7615	2.5995
H8	1.0926	2.1368	3.1081	4.2033	4.8829	1.7773	1.7615		2.5995
H9	2.2396	1.0889	2.0287	2.3290	3.2484	3.1106	2.5995	2.5995

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.735	C1	C2	H9	119.313
C2	C1	H6	110.368	C2	C1	H7	110.350
C2	C1	H8	110.350	C2	N3	O4	111.855
N3	C2	H9	119.953	N3	O4	H5	104.256
H6	C1	H7	109.140	H6	C1	H8	109.140
H7	C1	H8	107.430

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.015	-0.294
2	C	0.039	0.423
3	N	-0.123	-0.376
4	O	-0.250	-0.469
5	H	0.170	0.438
6	H	0.053	0.086
7	H	0.049	0.078
8	H	0.049	0.078
9	H	0.029	0.035

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

	x	y	z	Total
	-0.434	0.674	0.000	0.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.529	-1.879	0.000
y	-1.879	-18.636	0.000
z	0.000	0.000	-24.952

Traceless
	x	y	z
x	-3.735	-1.879	0.000
y	-1.879	6.605	0.000
z	0.000	0.000	-2.870

Polar
3z²-r²	-5.740
x²-y²	-6.893
xy	-1.879
xz	0.000
yz	0.000

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

	x	y	z
x	4.822	-1.214	0.000
y	-1.214	6.460	0.000
z	0.000	0.000	3.045

<r²> (average value of r²) Å²

<r²>	90.406
(<r²>)^1/2	9.508

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-207.905825
Energy at 298.15K	-207.912039
HF Energy	-207.905825
Nuclear repulsion energy	121.045250

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3785	147.82
2	A'	3337	3030	13.88
3	A'	3322	3016	7.72
4	A'	3188	2895	20.87
5	A'	1965	1784	15.78
6	A'	1578	1433	20.81
7	A'	1523	1383	15.85
8	A'	1506	1368	58.54
9	A'	1463	1329	25.50
10	A'	1234	1121	13.22
11	A'	1074	975	143.09
12	A'	977	887	0.95
13	A'	726	660	15.18
14	A'	339	308	1.51
15	A"	3246	2948	22.26
16	A"	1588	1442	9.93
17	A"	1175	1067	1.18
18	A"	963	875	7.61
19	A"	531	482	15.77
20	A"	384	349	130.17
21	A"	81	74	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17184.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15603.8 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/cc-pVDZ

A	B	C
0.61856	0.21257	0.16298

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.474	0.000
C2	0.000	0.845	0.000
N3	1.000	0.087	0.000
O4	0.676	-1.243	0.000
H5	1.513	-1.680	0.000
H6	-1.593	-0.602	0.000
H7	-1.938	0.901	0.880
H8	-1.938	0.901	-0.880
H9	0.255	1.900	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4985	2.4826	2.7342	3.6649	1.0851	1.0926	1.0926	2.2242
C2	1.4985		1.2549	2.1948	2.9437	2.1520	2.1296	2.1296	1.0852
N3	2.4826	1.2549		1.3695	1.8402	2.6836	3.1740	3.1740	1.9596
O4	2.7342	2.1948	1.3695		0.9444	2.3579	3.4941	3.4941	3.1709
H5	3.6649	2.9437	1.8402	0.9444		3.2881	4.3991	4.3991	3.7943
H6	1.0851	2.1520	2.6836	2.3579	3.2881		1.7758	1.7758	3.1103
H7	1.0926	2.1296	3.1740	3.4941	4.3991	1.7758		1.7599	2.5658
H8	1.0926	2.1296	3.1740	3.4941	4.3991	1.7758	1.7599		2.5658
H9	2.2242	1.0852	1.9596	3.1709	3.7943	3.1103	2.5658	2.5658

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.531	C1	C2	H9	117.937
C2	C1	H6	111.812	C2	C1	H7	109.550
C2	C1	H8	109.550	C2	N3	O4	113.429
N3	C2	H9	113.531	N3	O4	H5	103.846
H6	C1	H7	109.265	H6	C1	H8	109.265
H7	C1	H8	107.289

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.042
2	C	0.030
3	N	-0.125
4	O	-0.255
5	H	0.175
6	H	0.071
7	H	0.051
8	H	0.051
9	H	0.045

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

	x	y	z	Total
	-0.686	0.348	0.000	0.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.852	-3.905	0.000
y	-3.905	-21.243	0.000
z	0.000	0.000	-24.968

Traceless
	x	y	z
x	0.253	-3.905	0.000
y	-3.905	2.667	0.000
z	0.000	0.000	-2.920

Polar
3z²-r²	-5.840
x²-y²	-1.609
xy	-3.905
xz	0.000
yz	0.000

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

	x	y	z
x	5.359	-1.228	0.000
y	-1.228	5.564	0.000
z	0.000	0.000	3.043

<r²> (average value of r²) Å²

<r²>	78.111
(<r²>)^1/2	8.838

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)