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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-192.616365
Energy at 298.15K 
HF Energy-191.933565
Nuclear repulsion energy127.210562
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 CCSD=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3101 3101 25.76      
2 A1 3061 3061 0.77      
3 A1 1543 1543 0.00      
4 A1 1492 1492 2.65      
5 A1 1374 1374 2.60      
6 A1 1054 1054 5.24      
7 A1 936 936 32.16      
8 A1 818 818 5.69      
9 A2 3109 3109 0.00      
10 A2 1233 1233 0.00      
11 A2 1158 1158 0.00      
12 A2 830 830 0.00      
13 B1 3163 3163 39.88      
14 B1 3107 3107 55.68      
15 B1 1198 1198 0.11      
16 B1 1144 1144 2.63      
17 B1 760 760 0.03      
18 B1 64i 64i 4.38      
19 B2 3055 3055 139.08      
20 B2 1515 1515 1.45      
21 B2 1309 1309 0.41      
22 B2 1257 1257 4.91      
23 B2 1043 1043 88.57      
24 B2 954 954 7.23      

Unscaled Zero Point Vibrational Energy (zpe) 19075.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19075.0 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.39693 0.38820 0.22154

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.077
C2 0.000 0.000 -1.081
C3 0.000 1.046 0.063
C4 0.000 -1.046 0.063
H5 0.899 0.000 -1.714
H6 -0.899 0.000 -1.714
H7 0.901 1.677 0.136
H8 -0.901 1.677 0.136
H9 -0.901 -1.677 0.136
H10 0.901 -1.677 0.136

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.15811.45671.45672.93162.93162.12312.12312.12312.1231
C22.15811.54971.54971.09881.09882.25952.25952.25952.2595
C31.45671.54972.09112.24842.24841.10261.10262.86842.8684
C41.45671.54972.09112.24842.24842.86842.86841.10261.1026
H52.93161.09882.24842.24841.79702.49673.07773.07772.4967
H62.93161.09882.24842.24841.79703.07772.49672.49673.0777
H72.12312.25951.10262.86842.49673.07771.80233.80693.3532
H82.12312.25951.10262.86843.07772.49671.80233.35323.8069
H92.12312.25952.86841.10263.07772.49673.80693.35321.8023
H102.12312.25952.86841.10262.49673.07773.35323.80691.8023

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.699 O1 C3 H7 111.360
O1 C3 H8 111.360 O1 C4 C2 91.699
O1 C4 H9 111.360 O1 C4 H10 111.360
C2 C3 H7 115.817 C2 C3 H8 115.817
C2 C4 H9 115.817 C2 C4 H10 115.817
C3 O1 C4 91.741 C3 C2 C4 84.861
C3 C2 H5 115.139 C3 C2 H6 115.139
C4 C2 H5 115.139 C4 C2 H6 115.139
H5 C2 H6 109.722 H7 C3 H8 109.630
H9 C4 H10 109.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-192.616412
Energy at 298.15K-192.623685
HF Energy-191.933369
Nuclear repulsion energy127.316621
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 CCSD=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3162 3162 40.58      
2 A' 3113 3113 41.68      
3 A' 3099 3099 27.07      
4 A' 3057 3057 16.99      
5 A' 1543 1543 0.04      
6 A' 1491 1491 2.63      
7 A' 1373 1373 2.49      
8 A' 1203 1203 0.11      
9 A' 1150 1150 3.28      
10 A' 1055 1055 5.95      
11 A' 934 934 29.73      
12 A' 846 846 8.18      
13 A' 730 730 0.47      
14 A' 89 89 4.52      
15 A" 3114 3114 13.17      
16 A" 3050 3050 121.46      
17 A" 1514 1514 1.37      
18 A" 1309 1309 0.44      
19 A" 1262 1262 3.80      
20 A" 1226 1226 1.48      
21 A" 1155 1155 0.29      
22 A" 1036 1036 85.92      
23 A" 955 955 5.51      
24 A" 829 829 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 19146.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19146.6 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.39741 0.38820 0.22285

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.163 -1.063 0.000
C2 -0.044 1.079 0.000
C3 -0.044 -0.066 1.042
C4 -0.044 -0.066 -1.042
H5 0.878 1.677 0.000
H6 -0.919 1.744 0.000
H7 0.774 -0.074 1.779
H8 -1.009 -0.222 1.556
H9 0.774 -0.074 -1.779
H10 -1.009 -0.222 -1.556

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.15261.45701.45702.83173.00872.12552.12172.12552.1217
C22.15261.54881.54881.09901.09882.27262.24592.27262.2459
C31.45701.54882.08422.23052.26471.10141.10402.93752.7754
C41.45701.54882.08422.23052.26472.93752.77541.10141.1040
H52.83171.09902.23052.23051.79892.49803.09622.49803.0962
H63.00871.09882.26472.26471.79893.05572.50843.05572.5084
H72.12552.27261.10142.93752.49803.05571.80343.55813.7844
H82.12172.24591.10402.77543.09622.50841.80343.78443.1111
H92.12552.27262.93751.10142.49803.05573.55813.78441.8034
H102.12172.24592.77541.10403.09622.50843.78443.11111.8034

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.428 O1 C3 H7 111.605
O1 C3 H8 111.143 O1 C4 C2 91.428
O1 C4 H9 111.605 O1 C4 H10 111.143
C2 C3 H7 117.077 C2 C3 H8 114.654
C2 C4 H9 117.077 C2 C4 H10 114.654
C3 O1 C4 91.327 C3 C2 C4 84.574
C3 C2 H5 113.705 C3 C2 H6 116.580
C4 C2 H5 113.705 C4 C2 H6 116.580
H5 C2 H6 109.866 H7 C3 H8 109.714
H9 C4 H10 109.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability