National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS cis 1A'

Conformer 1 (CS trans)

Jump to S1C2
Vibrational Frequencies calculated at CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3846 3561 43.28
2 A 3720 3444 45.22
3 A 3287 3043 5.62
4 A 3233 2993 11.98
5 A 3162 2927 5.55
6 A 1916 1774 346.25
7 A 1719 1591 118.72
8 A 1573 1456 8.95
9 A 1566 1450 9.14
10 A 1504 1392 91.72
11 A 1423 1318 99.82
12 A 1195 1106 0.54
13 A 1120 1037 7.07
14 A 1039 962 8.72
15 A 897 831 0.97
16 A 666 616 25.81
17 A 579 536 22.57
18 A 533 493 13.61
19 A 434 402 5.19
20 A 287 266 289.60
21 A 40 37 0.43

Unscaled Zero Point Vibrational Energy (zpe) 16869.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 15617.6 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 CISD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.365 -0.300 -0.000
C2 -0.077 0.152 -0.004
N3 -0.995 -0.860 -0.044
O4 -0.405 1.319 0.007
H5 1.610 -0.767 0.955
H6 1.551 -1.027 -0.790
H7 2.002 0.567 -0.143
H8 -1.956 -0.607 0.102
H9 -0.731 -1.807 0.153

Atom - Atom Distances (Å)

  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51172.42622.39911.09071.08951.08493.33712.5866
C21.51171.36611.21252.14702.15812.12442.02882.0707
N32.42621.36612.25742.79102.65833.32021.00451.0027
O42.39911.21252.25743.05093.15672.52582.47423.1459
H51.09072.14702.79103.05091.76511.77173.66962.6839
H61.08952.15812.65833.15671.76511.77833.64312.5901
H71.08492.12443.32022.52581.77171.77834.13523.6321
H83.33712.02881.00452.47423.66963.64314.13521.7152
H92.58662.07071.00273.14592.68392.59013.63211.7152

picture of Acetaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.836 C1 C2 H9 91.075
C2 C1 H6 111.090 C2 C1 H7 108.685
C2 C1 H8 22.735 C2 N3 O4 27.068
N3 C2 H9 24.489 N3 O4 H5 61.302
H6 C1 H7 109.744 H6 C1 H8 97.501
H7 C1 H8 131.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-208.427192
Energy at 298.15K 
HF Energy-207.882148
Nuclear repulsion energy120.281674
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 CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3934 3642 90.17
2 A' 3299 3054 9.04
3 A' 3284 3040 7.80
4 A' 3160 2926 12.50
5 A' 1872 1733 7.82
6 A' 1572 1455 13.81
7 A' 1504 1392 15.74
8 A' 1466 1357 46.32
9 A' 1427 1321 43.38
10 A' 1212 1122 10.90
11 A' 1021 945 120.35
12 A' 967 895 0.22
13 A' 703 651 13.87
14 A' 329 305 1.72
15 A" 3220 2981 15.05
16 A" 1579 1462 10.85
17 A" 1141 1056 0.61
18 A" 920 852 10.02
19 A" 509 471 28.23
20 A" 387 358 122.83
21 A" 57i 53i 0.15

Unscaled Zero Point Vibrational Energy (zpe) 16722.5 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 15481.6 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 CISD/6-31G*
ABC
0.60250 0.21270 0.16190

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.447 0.478 0.000
C2 0.000 0.857 0.000
N3 1.013 0.093 0.000
O4 0.658 -1.257 0.000
H5 1.513 -1.698 0.000
H6 -1.574 -0.599 0.000
H7 -1.939 0.896 0.878
H8 -1.939 0.896 -0.878
H9 0.258 1.909 0.000

Atom - Atom Distances (Å)

  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.49552.48982.72783.67301.08391.09051.09052.2255
C21.49551.26922.21442.96902.14402.12912.12911.0832
N32.48981.26921.39581.85872.67823.18323.18321.9673
O42.72782.21441.39580.96142.32783.48653.48653.1916
H53.67302.96901.85870.96143.27704.40644.40643.8190
H61.08392.14402.67822.32783.27701.77181.77183.1055
H71.09052.12913.18323.48654.40641.77181.75682.5734
H81.09052.12913.18323.48654.40641.77181.75682.5734
H92.22551.08321.96733.19163.81903.10552.57342.5734

picture of Acetaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.281 C1 C2 H9 118.448
C2 C1 H6 111.454 C2 C1 H7 109.844
C2 C1 H8 109.844 C2 N3 O4 112.301
N3 C2 H9 113.271 N3 O4 H5 102.533
H6 C1 H7 109.143 H6 C1 H8 109.143
H7 C1 H8 107.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability