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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-208.883341
Energy at 298.15K	-208.889290
HF Energy	-208.883341
Nuclear repulsion energy	116.377884

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3581	52.39
2	A'	3088	3037	12.04
3	A'	3036	2986	19.36
4	A'	2976	2927	21.22
5	A'	1677	1649	0.20
6	A'	1464	1440	9.24
7	A'	1421	1398	12.70
8	A'	1375	1352	21.46
9	A'	1259	1238	47.40
10	A'	1131	1113	4.51
11	A'	993	977	140.74
12	A'	894	879	17.31
13	A'	550	541	14.11
14	A'	314	309	3.18
15	A"	3031	2981	15.46
16	A"	1458	1434	8.99
17	A"	1042	1024	0.05
18	A"	880	865	9.67
19	A"	427	420	132.22
20	A"	275	270	0.79
21	A"	207	204	0.37

Unscaled Zero Point Vibrational Energy (zpe) 15569.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15312.3 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 PBEPBEultrafine/6-31G*

A	B	C
1.50192	0.13998	0.13121

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.303	1.307	0.000
C2	0.000	0.572	0.000
N3	0.003	-0.717	0.000
O4	1.326	-1.216	0.000
H5	1.167	-2.182	0.000
H6	-2.144	0.596	0.000
H7	-1.390	1.961	0.888
H8	-1.390	1.961	-0.888
H9	0.948	1.136	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4965	2.4088	3.6445	4.2757	1.1011	1.1057	1.1057	2.2574
C2	1.4965		1.2886	2.2262	2.9913	2.1440	2.1559	2.1559	1.1030
N3	2.4088	1.2886		1.4147	1.8720	2.5161	3.1456	3.1456	2.0802
O4	3.6445	2.2262	1.4147		0.9790	3.9147	4.2727	4.2727	2.3828
H5	4.2757	2.9913	1.8720	0.9790		4.3224	4.9487	4.9487	3.3258
H6	1.1011	2.1440	2.5161	3.9147	4.3224		1.7943	1.7943	3.1383
H7	1.1057	2.1559	3.1456	4.2727	4.9487	1.7943		1.7756	2.6326
H8	1.1057	2.1559	3.1456	4.2727	4.9487	1.7943	1.7756		2.6326
H9	2.2574	1.1030	2.0802	2.3828	3.3258	3.1383	2.6326	2.6326

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.552	C1	C2	H9	119.781
C2	C1	H6	110.323	C2	C1	H7	111.001
C2	C1	H8	111.001	C2	N3	O4	110.787
N3	C2	H9	120.667	N3	O4	H5	101.338
H6	C1	H7	108.793	H6	C1	H8	108.793
H7	C1	H8	106.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.539
2	C	0.085
3	N	-0.167
4	O	-0.479
5	H	0.409
6	H	0.188
7	H	0.178
8	H	0.178
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
	-0.313	0.343	0.000	0.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.791	-2.247	0.000
y	-2.247	-18.311	-0.003
z	0.000	-0.003	-24.851

Traceless
	x	y	z
x	-3.210	-2.247	0.000
y	-2.247	6.510	-0.003
z	0.000	-0.003	-3.300

Polar
3z²-r²	-6.600
x²-y²	-6.480
xy	-2.247
xz	0.000
yz	-0.003

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

	x	y	z
x	5.324	-1.508	-0.001
y	-1.508	6.975	-0.002
z	-0.001	-0.002	3.021

<r²> (average value of r²) Å²

<r²>	92.448
(<r²>)^1/2	9.615

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-208.883016
Energy at 298.15K
HF Energy	-208.883016
Nuclear repulsion energy	118.831511

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3583	52.30
2	A'	3116	3064	8.79
3	A'	3096	3045	8.02
4	A'	2984	2935	12.72
5	A'	1683	1655	5.46
6	A'	1461	1437	16.37
7	A'	1378	1355	24.25
8	A'	1359	1336	29.37
9	A'	1311	1289	37.10
10	A'	1122	1104	8.46
11	A'	916	900	123.70
12	A'	902	887	22.67
13	A'	661	650	11.43
14	A'	297	292	1.31
15	A"	3037	2987	12.10
16	A"	1466	1442	10.48
17	A"	1027	1010	0.01
18	A"	824	810	16.28
19	A"	503	495	45.31
20	A"	383	377	73.33
21	A"	21i	21i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15573.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15316.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.59055	0.20769	0.15823

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	0.498	0.000
C2	0.000	0.867	0.000
N3	1.027	0.084	0.000
O4	0.653	-1.281	0.000
H5	1.532	-1.713	0.000
H6	-1.588	-0.592	0.000
H7	-1.959	0.922	0.887
H8	-1.959	0.922	-0.887
H9	0.279	1.929	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4996	2.5152	2.7580	3.7152	1.0988	1.1053	1.1053	2.2470
C2	1.4996		1.2913	2.2451	3.0003	2.1565	2.1512	2.1512	1.0981
N3	2.5152	1.2913		1.4158	1.8669	2.7014	3.2259	3.2259	1.9903
O4	2.7580	2.2451	1.4158		0.9788	2.3449	3.5307	3.5307	3.2317
H5	3.7152	3.0003	1.8669	0.9788		3.3150	4.4628	4.4628	3.8512
H6	1.0988	2.1565	2.7014	2.3449	3.3150		1.7938	1.7938	3.1372
H7	1.1053	2.1512	3.2259	3.5307	4.4628	1.7938		1.7741	2.6095
H8	1.1053	2.1512	3.2259	3.5307	4.4628	1.7938	1.7741		2.6095
H9	2.2470	1.0981	1.9903	3.2317	3.8512	3.1372	2.6095	2.6095

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.484	C1	C2	H9	118.952
C2	C1	H6	111.244	C2	C1	H7	110.423
C2	C1	H8	110.423	C2	N3	O4	111.983
N3	C2	H9	112.564	N3	O4	H5	100.871
H6	C1	H7	108.944	H6	C1	H8	108.944
H7	C1	H8	106.738

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.546
2	C	0.050
3	N	-0.157
4	O	-0.484
5	H	0.412
6	H	0.205
7	H	0.181
8	H	0.181
9	H	0.160

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

	x	y	z	Total
	-0.552	0.044	0.000	0.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.442	-3.869	0.000
y	-3.869	-20.781	0.000
z	0.000	0.000	-24.869

Traceless
	x	y	z
x	0.382	-3.869	0.000
y	-3.869	2.875	0.000
z	0.000	0.000	-3.257

Polar
3z²-r²	-6.514
x²-y²	-1.662
xy	-3.869
xz	0.000
yz	0.000

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

	x	y	z
x	5.789	-1.315	0.000
y	-1.315	5.984	0.000
z	0.000	0.000	3.011

<r²> (average value of r²) Å²

<r²>	79.737
(<r²>)^1/2	8.930

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)