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 B1B95/6-311G*

	hartrees
Energy at 0K	-209.090137
Energy at 298.15K	-209.096200
Nuclear repulsion energy	117.891709

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3684	66.12
2	A	3156	3026	16.85
3	A	3110	2981	17.65
4	A	3048	2922	22.11
5	A	1765	1692	1.66
6	A	1499	1437	15.94
7	A	1468	1407	15.55
8	A	1409	1351	30.87
9	A	1307	1253	50.45
10	A	1160	1112	3.17
11	A	1042	998	157.26
12	A	922	884	9.21
13	A	571	547	14.40
14	A	323	310	2.74
15	A	3104	2976	19.74
16	A	1491	1429	11.03
17	A	1080	1035	0.58
18	A	914	876	10.15
19	A	434	416	162.71
20	A	291	279	0.70
21	A	207	199	0.45

Unscaled Zero Point Vibrational Energy (zpe) 16071.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15405.9 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 B1B95/6-311G*

A	B	C
1.55979	0.14295	0.13419

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.290	1.298	0.000
C2	0.000	0.560	0.000
N3	0.007	-0.707	0.000
O4	1.304	-1.205	0.000
H5	1.176	-2.156	0.000
H6	-2.126	0.600	0.000
H7	-1.370	1.944	0.878
H8	-1.370	1.944	-0.878
H9	0.944	1.109	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4862	2.3883	3.6054	4.2447	1.0888	1.0931	1.0931	2.2417
C2	1.4862		1.2672	2.1951	2.9604	2.1259	2.1364	2.1364	1.0916
N3	2.3883	1.2672		1.3897	1.8622	2.5015	3.1139	3.1139	2.0431
O4	3.6054	2.1951	1.3897		0.9599	3.8762	4.2241	4.2241	2.3420
H5	4.2447	2.9604	1.8622	0.9599		4.3013	4.9061	4.9061	3.2735
H6	1.0888	2.1259	2.5015	3.8762	4.3013		1.7739	1.7739	3.1110
H7	1.0931	2.1364	3.1139	4.2241	4.9061	1.7739		1.7570	2.6123
H8	1.0931	2.1364	3.1139	4.2241	4.9061	1.7739	1.7570		2.6123
H9	2.2417	1.0916	2.0431	2.3420	3.2735	3.1110	2.6123	2.6123

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.104	C1	C2	H9	120.049
C2	C1	H6	110.345	C2	C1	H7	110.929
C2	C1	H8	110.929	C2	N3	O4	111.333
N3	C2	H9	119.847	N3	O4	H5	103.331
H6	C1	H7	108.785	H6	C1	H8	108.785
H7	C1	H8	106.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.696
2	C	-0.008
3	N	-0.115
4	O	-0.489
5	H	0.410
6	H	0.240
7	H	0.231
8	H	0.231
9	H	0.196

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

	x	y	z	Total
	-0.372	0.371	0.000	0.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.408	-2.213	0.000
y	-2.213	-18.310	0.000
z	0.000	0.000	-25.077

Traceless
	x	y	z
x	-3.715	-2.213	0.000
y	-2.213	6.932	0.000
z	0.000	0.000	-3.217

Polar
3z²-r²	-6.435
x²-y²	-7.098
xy	-2.213
xz	0.000
yz	0.000

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

	x	y	z
x	5.323	-1.355	0.000
y	-1.355	6.905	0.000
z	0.000	0.000	3.250

<r²> (average value of r²) Å²

<r²>	90.858
(<r²>)^1/2	9.532

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-209.086139
Energy at 298.15K	-209.092134
HF Energy	-209.086139
Nuclear repulsion energy	120.623086

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3710	69.29
2	A'	3203	3071	8.36
3	A'	3179	3047	9.73
4	A'	3066	2939	14.82
5	A'	1783	1709	9.35
6	A'	1500	1438	24.93
7	A'	1425	1366	36.27
8	A'	1407	1349	32.20
9	A'	1361	1305	32.48
10	A'	1158	1111	8.66
11	A'	973	933	149.09
12	A'	934	896	2.36
13	A'	686	658	12.89
14	A'	316	303	1.56
15	A"	3120	2990	16.62
16	A"	1505	1443	12.63
17	A"	1071	1027	0.40
18	A"	871	835	15.09
19	A"	519	497	54.95
20	A"	408	391	98.36
21	A"	31	30	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16194.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15523.8 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 B1B95/6-311G*

A	B	C
0.60588	0.21421	0.16301

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.438	0.478	0.000
C2	0.000	0.858	0.000
N3	1.009	0.089	0.000
O4	0.655	-1.253	0.000
H5	1.502	-1.700	0.000
H6	-1.561	-0.601	0.000
H7	-1.940	0.892	0.877
H8	-1.940	0.892	-0.877
H9	0.269	1.909	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4878	2.4783	2.7158	3.6590	1.0852	1.0920	1.0920	2.2288
C2	1.4878		1.2686	2.2098	2.9663	2.1363	2.1293	2.1293	1.0859
N3	2.4783	1.2686		1.3880	1.8558	2.6612	3.1799	3.1799	1.9652
O4	2.7158	2.2098	1.3880		0.9581	2.3096	3.4787	3.4787	3.1859
H5	3.6590	2.9663	1.8558	0.9581		3.2543	4.3972	4.3972	3.8144
H6	1.0852	2.1363	2.6612	2.3096	3.2543		1.7721	1.7721	3.1068
H7	1.0920	2.1293	3.1799	3.4787	4.3972	1.7721		1.7540	2.5859
H8	1.0920	2.1293	3.1799	3.4787	4.3972	1.7721	1.7540		2.5859
H9	2.2288	1.0859	1.9652	3.1859	3.8144	3.1068	2.5859	2.5859

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.901	C1	C2	H9	119.171
C2	C1	H6	111.290	C2	C1	H7	110.314
C2	C1	H8	110.314	C2	N3	O4	112.493
N3	C2	H9	112.928	N3	O4	H5	103.034
H6	C1	H7	108.972	H6	C1	H8	108.972
H7	C1	H8	106.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.720
2	C	-0.039
3	N	-0.107
4	O	-0.506
5	H	0.417
6	H	0.267
7	H	0.235
8	H	0.235
9	H	0.217

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

	x	y	z	Total
	-0.501	0.124	0.000	0.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.728	-4.085	0.000
y	-4.085	-20.924	0.000
z	0.000	0.000	-25.078

Traceless
	x	y	z
x	0.273	-4.085	0.000
y	-4.085	2.978	0.000
z	0.000	0.000	-3.252

Polar
3z²-r²	-6.504
x²-y²	-1.803
xy	-4.085
xz	0.000
yz	0.000

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

	x	y	z
x	5.747	-1.241	0.000
y	-1.241	5.863	0.000
z	0.000	0.000	3.247

<r²> (average value of r²) Å²

<r²>	77.998
(<r²>)^1/2	8.832

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)