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 B1B95/3-21G

	hartrees
Energy at 0K	-207.880399
Energy at 298.15K	-207.886345
Nuclear repulsion energy	115.644321

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3384	27.11
2	A	3173	3036	10.61
3	A	3153	3016	2.67
4	A	3064	2932	11.40
5	A	1693	1620	2.51
6	A	1535	1468	11.51
7	A	1452	1389	8.84
8	A	1412	1351	28.66
9	A	1279	1224	50.49
10	A	1158	1108	9.83
11	A	1007	963	89.60
12	A	907	868	13.68
13	A	543	519	15.22
14	A	305	292	2.38
15	A	3121	2986	10.53
16	A	1542	1476	14.06
17	A	1108	1060	0.03
18	A	934	893	25.94
19	A	373	357	160.02
20	A	276	264	5.30
21	A	206	197	0.60

Unscaled Zero Point Vibrational Energy (zpe) 15888.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15200.8 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 B1B95/3-21G

A	B	C
1.47839	0.13856	0.12976

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	1.350	0.000
C2	0.000	0.560	0.000
N3	-0.048	-0.719	0.000
O4	1.329	-1.244	0.000
H5	1.153	-2.220	0.000
H6	-2.126	0.671	0.000
H7	-1.324	1.993	0.885
H8	-1.324	1.993	-0.885
H9	0.953	1.085	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	2.4038	3.6722	4.3153	1.0913	1.0952	1.0952	2.2395
C2	1.4963		1.2808	2.2405	3.0101	2.1285	2.1420	2.1420	1.0877
N3	2.4038	1.2808		1.4731	1.9222	2.5002	3.1255	3.1255	2.0635
O4	3.6722	2.2405	1.4731		0.9919	3.9496	4.2773	4.2773	2.3589
H5	4.3153	3.0101	1.9222	0.9919		4.3716	4.9668	4.9668	3.3111
H6	1.0913	2.1285	2.5002	3.9496	4.3716		1.7813	1.7813	3.1061
H7	1.0952	2.1420	3.1255	4.2773	4.9668	1.7813		1.7698	2.6059
H8	1.0952	2.1420	3.1255	4.2773	4.9668	1.7813	1.7698		2.6059
H9	2.2395	1.0877	2.0635	2.3589	3.3111	3.1061	2.6059	2.6059

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.703	C1	C2	H9	119.306
C2	C1	H6	109.698	C2	C1	H7	110.544
C2	C1	H8	110.544	C2	N3	O4	108.696
N3	C2	H9	120.991	N3	O4	H5	100.663
H6	C1	H7	109.107	H6	C1	H8	109.107
H7	C1	H8	107.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.666
2	C	0.067
3	N	-0.250
4	O	-0.454
5	H	0.374
6	H	0.240
7	H	0.230
8	H	0.230
9	H	0.228

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

	x	y	z	Total
	-0.479	0.514	0.000	0.703
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.070	-2.173	0.000
y	-2.173	-17.879	0.000
z	0.000	0.000	-24.769

Traceless
	x	y	z
x	-3.746	-2.173	0.000
y	-2.173	7.041	0.000
z	0.000	0.000	-3.295

Polar
3z²-r²	-6.590
x²-y²	-7.191
xy	-2.173
xz	0.000
yz	0.000

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

	x	y	z
x	4.673	-1.451	0.000
y	-1.451	6.561	0.000
z	0.000	0.000	2.435

<r²> (average value of r²) Å²

<r²>	93.075
(<r²>)^1/2	9.648

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-207.878634
Energy at 298.15K	-207.884553
HF Energy	-207.878634
Nuclear repulsion energy	118.756068

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3414	29.39
2	A'	3218	3079	2.67
3	A'	3190	3052	10.56
4	A'	3081	2948	8.04
5	A'	1715	1640	3.52
6	A'	1531	1465	16.29
7	A'	1439	1377	29.61
8	A'	1381	1322	0.38
9	A'	1340	1282	73.46
10	A'	1152	1102	15.50
11	A'	939	899	73.96
12	A'	912	873	33.14
13	A'	665	636	13.01
14	A'	290	278	2.64
15	A"	3135	2999	9.12
16	A"	1560	1493	17.35
17	A"	1110	1062	0.01
18	A"	886	848	18.06
19	A"	489	467	21.94
20	A"	350	335	133.97
21	A"	56	54	1.02

Unscaled Zero Point Vibrational Energy (zpe) 16004.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15311.5 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 B1B95/3-21G

A	B	C
0.56178	0.21512	0.16020

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.434	0.464	0.000
C2	0.000	0.884	0.000
N3	1.033	0.127	0.000
O4	0.627	-1.287	0.000
H5	1.512	-1.728	0.000
H6	-1.497	-0.621	0.000
H7	-1.944	0.862	0.883
H8	-1.944	0.862	-0.883
H9	0.231	1.944	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4938	2.4897	2.7038	3.6721	1.0870	1.0943	1.0943	2.2271
C2	1.4938		1.2808	2.2589	3.0178	2.1226	2.1348	2.1348	1.0849
N3	2.4897	1.2808		1.4703	1.9153	2.6382	3.1906	3.1906	1.9864
O4	2.7038	2.2589	1.4703		0.9894	2.2257	3.4641	3.4641	3.2544
H5	3.6721	3.0178	1.9153	0.9894		3.2065	4.4076	4.4076	3.8888
H6	1.0870	2.1226	2.6382	2.2257	3.2065		1.7823	1.7823	3.0925
H7	1.0943	2.1348	3.1906	3.4641	4.4076	1.7823		1.7661	2.5844
H8	1.0943	2.1348	3.1906	3.4641	4.4076	1.7823	1.7661		2.5844
H9	2.2271	1.0849	1.9864	3.2544	3.8888	3.0925	2.5844	2.5844

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.453	C1	C2	H9	118.592
C2	C1	H6	109.651	C2	C1	H7	110.193
C2	C1	H8	110.193	C2	N3	O4	110.200
N3	C2	H9	113.954	N3	O4	H5	100.454
H6	C1	H7	109.587	H6	C1	H8	109.587
H7	C1	H8	107.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.688
2	C	0.056
3	N	-0.249
4	O	-0.462
5	H	0.380
6	H	0.264
7	H	0.230
8	H	0.230
9	H	0.238

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

	x	y	z	Total
	-0.501	0.246	0.000	0.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.419	-4.009	0.000
y	-4.009	-20.570	0.000
z	0.000	0.000	-24.797

Traceless
	x	y	z
x	0.265	-4.009	0.000
y	-4.009	3.037	0.000
z	0.000	0.000	-3.302

Polar
3z²-r²	-6.604
x²-y²	-1.848
xy	-4.009
xz	0.000
yz	0.000

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

	x	y	z
x	5.145	-1.335	0.000
y	-1.335	5.567	0.000
z	0.000	0.000	2.429

<r²> (average value of r²) Å²

<r²>	78.719
(<r²>)^1/2	8.872

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)