Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | OH | 1A1G |
hartrees | |
---|---|
Energy at 0K | -309.498216 |
Energy at 298.15K | -309.508300 |
HF Energy | -309.498216 |
Nuclear repulsion energy | 368.904437 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 3160 | 3015 | 0.00 | 657.86 | 0.00 | 0.00 |
2 | A1g | 1041 | 993 | 0.00 | 62.47 | 0.00 | 0.00 |
3 | A2u | 3124 | 2980 | 0.00 | 0.00 | 0.00 | 0.00 |
4 | A2u | 1032 | 985 | 0.00 | 0.00 | 0.00 | 0.00 |
5 | Eg | 1137 | 1085 | 0.00 | 0.12 | 0.75 | 0.86 |
5 | Eg | 1137 | 1085 | 0.00 | 0.12 | 0.75 | 0.86 |
6 | Eg | 932 | 889 | 0.00 | 28.52 | 0.75 | 0.86 |
6 | Eg | 932 | 889 | 0.00 | 28.52 | 0.75 | 0.86 |
7 | Eu | 1189 | 1134 | 0.00 | 0.00 | 0.00 | 0.00 |
7 | Eu | 1189 | 1134 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Eu | 621 | 593 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Eu | 621 | 593 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | T1g | 1172 | 1118 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | T1g | 1172 | 1118 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | T1g | 1172 | 1118 | 0.00 | 0.00 | 0.00 | 0.00 |
10 | T1u | 3142 | 2997 | 118.97 | 0.00 | 0.00 | 0.00 |
10 | T1u | 3142 | 2997 | 118.97 | 0.00 | 0.00 | 0.00 |
10 | T1u | 3142 | 2997 | 118.97 | 0.00 | 0.00 | 0.00 |
11 | T1u | 1284 | 1225 | 6.90 | 0.00 | 0.00 | 0.00 |
11 | T1u | 1284 | 1225 | 6.90 | 0.00 | 0.00 | 0.00 |
11 | T1u | 1284 | 1225 | 6.90 | 0.00 | 0.00 | 0.00 |
12 | T1u | 882 | 842 | 12.17 | 0.00 | 0.00 | 0.00 |
12 | T1u | 882 | 842 | 12.17 | 0.00 | 0.00 | 0.00 |
12 | T1u | 882 | 842 | 12.17 | 0.00 | 0.00 | 0.00 |
13 | T2g | 3134 | 2990 | 0.00 | 238.19 | 0.75 | 0.86 |
13 | T2g | 3134 | 2990 | 0.00 | 238.19 | 0.75 | 0.86 |
13 | T2g | 3134 | 2990 | 0.00 | 238.19 | 0.75 | 0.86 |
14 | T2g | 1238 | 1181 | 0.00 | 6.63 | 0.75 | 0.86 |
14 | T2g | 1238 | 1181 | 0.00 | 6.63 | 0.75 | 0.86 |
14 | T2g | 1238 | 1181 | 0.00 | 6.63 | 0.75 | 0.86 |
15 | T2g | 855 | 815 | 0.00 | 4.65 | 0.75 | 0.86 |
15 | T2g | 855 | 815 | 0.00 | 4.65 | 0.75 | 0.86 |
15 | T2g | 855 | 815 | 0.00 | 4.65 | 0.75 | 0.86 |
16 | T2g | 671 | 640 | 0.00 | 1.59 | 0.75 | 0.86 |
16 | T2g | 671 | 640 | 0.00 | 1.59 | 0.75 | 0.86 |
16 | T2g | 671 | 640 | 0.00 | 1.59 | 0.75 | 0.86 |
17 | T2u | 1090 | 1040 | 0.00 | 0.00 | 0.00 | 0.00 |
17 | T2u | 1090 | 1040 | 0.00 | 0.00 | 0.00 | 0.00 |
17 | T2u | 1090 | 1040 | 0.00 | 0.00 | 0.00 | 0.00 |
18 | T2u | 856 | 817 | 0.00 | 0.00 | 0.00 | 0.00 |
18 | T2u | 856 | 817 | 0.00 | 0.00 | 0.00 | 0.00 |
18 | T2u | 856 | 817 | 0.00 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.11317 | 0.11317 | 0.11317 |
Point Group is Oh
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.781 | 0.781 | 0.781 |
C2 | -0.781 | 0.781 | 0.781 |
C3 | 0.781 | 0.781 | -0.781 |
C4 | -0.781 | 0.781 | -0.781 |
C5 | 0.781 | -0.781 | 0.781 |
C6 | -0.781 | -0.781 | 0.781 |
C7 | 0.781 | -0.781 | -0.781 |
C8 | -0.781 | -0.781 | -0.781 |
H9 | 1.408 | 1.408 | 1.408 |
H10 | -1.408 | 1.408 | 1.408 |
H11 | 1.408 | 1.408 | -1.408 |
H12 | -1.408 | 1.408 | -1.408 |
H13 | 1.408 | -1.408 | 1.408 |
H14 | -1.408 | -1.408 | 1.408 |
H15 | 1.408 | -1.408 | -1.408 |
H16 | -1.408 | -1.408 | -1.408 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5611 | 1.5611 | 2.2077 | 1.5611 | 2.2077 | 2.2077 | 2.7038 | 1.0873 | 2.3620 | 2.3620 | 3.1585 | 2.3620 | 3.1585 | 3.1585 | 3.7912 | C2 | 1.5611 | 2.2077 | 1.5611 | 2.2077 | 1.5611 | 2.7038 | 2.2077 | 2.3620 | 1.0873 | 3.1585 | 2.3620 | 3.1585 | 2.3620 | 3.7912 | 3.1585 | C3 | 1.5611 | 2.2077 | 1.5611 | 2.2077 | 2.7038 | 1.5611 | 2.2077 | 2.3620 | 3.1585 | 1.0873 | 2.3620 | 3.1585 | 3.7912 | 2.3620 | 3.1585 | C4 | 2.2077 | 1.5611 | 1.5611 | 2.7038 | 2.2077 | 2.2077 | 1.5611 | 3.1585 | 2.3620 | 2.3620 | 1.0873 | 3.7912 | 3.1585 | 3.1585 | 2.3620 | C5 | 1.5611 | 2.2077 | 2.2077 | 2.7038 | 1.5611 | 1.5611 | 2.2077 | 2.3620 | 3.1585 | 3.1585 | 3.7912 | 1.0873 | 2.3620 | 2.3620 | 3.1585 | C6 | 2.2077 | 1.5611 | 2.7038 | 2.2077 | 1.5611 | 2.2077 | 1.5611 | 3.1585 | 2.3620 | 3.7912 | 3.1585 | 2.3620 | 1.0873 | 3.1585 | 2.3620 | C7 | 2.2077 | 2.7038 | 1.5611 | 2.2077 | 1.5611 | 2.2077 | 1.5611 | 3.1585 | 3.7912 | 2.3620 | 3.1585 | 2.3620 | 3.1585 | 1.0873 | 2.3620 | C8 | 2.7038 | 2.2077 | 2.2077 | 1.5611 | 2.2077 | 1.5611 | 1.5611 | 3.7912 | 3.1585 | 3.1585 | 2.3620 | 3.1585 | 2.3620 | 2.3620 | 1.0873 | H9 | 1.0873 | 2.3620 | 2.3620 | 3.1585 | 2.3620 | 3.1585 | 3.1585 | 3.7912 | 2.8166 | 2.8166 | 3.9833 | 2.8166 | 3.9833 | 3.9833 | 4.8785 | H10 | 2.3620 | 1.0873 | 3.1585 | 2.3620 | 3.1585 | 2.3620 | 3.7912 | 3.1585 | 2.8166 | 3.9833 | 2.8166 | 3.9833 | 2.8166 | 4.8785 | 3.9833 | H11 | 2.3620 | 3.1585 | 1.0873 | 2.3620 | 3.1585 | 3.7912 | 2.3620 | 3.1585 | 2.8166 | 3.9833 | 2.8166 | 3.9833 | 4.8785 | 2.8166 | 3.9833 | H12 | 3.1585 | 2.3620 | 2.3620 | 1.0873 | 3.7912 | 3.1585 | 3.1585 | 2.3620 | 3.9833 | 2.8166 | 2.8166 | 4.8785 | 3.9833 | 3.9833 | 2.8166 | H13 | 2.3620 | 3.1585 | 3.1585 | 3.7912 | 1.0873 | 2.3620 | 2.3620 | 3.1585 | 2.8166 | 3.9833 | 3.9833 | 4.8785 | 2.8166 | 2.8166 | 3.9833 | H14 | 3.1585 | 2.3620 | 3.7912 | 3.1585 | 2.3620 | 1.0873 | 3.1585 | 2.3620 | 3.9833 | 2.8166 | 4.8785 | 3.9833 | 2.8166 | 3.9833 | 2.8166 | H15 | 3.1585 | 3.7912 | 2.3620 | 3.1585 | 2.3620 | 3.1585 | 1.0873 | 2.3620 | 3.9833 | 4.8785 | 2.8166 | 3.9833 | 2.8166 | 3.9833 | 2.8166 | H16 | 3.7912 | 3.1585 | 3.1585 | 2.3620 | 3.1585 | 2.3620 | 2.3620 | 1.0873 | 4.8785 | 3.9833 | 3.9833 | 2.8166 | 3.9833 | 2.8166 | 2.8166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 90.000 | C1 | C2 | C6 | 90.000 | |
C1 | C2 | H10 | 125.264 | C1 | C3 | C4 | 90.000 | |
C1 | C3 | C7 | 90.000 | C1 | C3 | H11 | 125.264 | |
C1 | C5 | C6 | 90.000 | C1 | C5 | C7 | 90.000 | |
C1 | C5 | H13 | 125.264 | C2 | C1 | C3 | 90.000 | |
C2 | C1 | C5 | 90.000 | C2 | C1 | H9 | 125.264 | |
C2 | C4 | C3 | 90.000 | C2 | C4 | C8 | 90.000 | |
C2 | C4 | H12 | 125.264 | C2 | C6 | C5 | 90.000 | |
C2 | C6 | C8 | 90.000 | C2 | C6 | H14 | 125.264 | |
C3 | C1 | C5 | 90.000 | C3 | C1 | H9 | 125.264 | |
C3 | C4 | C8 | 90.000 | C3 | C4 | H12 | 125.264 | |
C3 | C7 | C5 | 90.000 | C3 | C7 | C8 | 90.000 | |
C3 | C7 | H15 | 125.264 | C4 | C2 | C6 | 90.000 | |
C4 | C2 | H10 | 125.264 | C4 | C3 | C7 | 90.000 | |
C4 | C3 | H11 | 125.264 | C4 | C8 | C6 | 90.000 | |
C4 | C8 | C7 | 90.000 | C4 | C8 | H16 | 125.264 | |
C5 | C1 | H9 | 125.264 | C5 | C6 | C8 | 90.000 | |
C5 | C6 | H14 | 125.264 | C5 | C7 | C8 | 90.000 | |
C5 | C7 | H15 | 125.264 | C6 | C2 | H10 | 125.264 | |
C6 | C5 | C7 | 90.000 | C6 | C5 | H13 | 125.264 | |
C6 | C8 | C7 | 90.000 | C6 | C8 | H16 | 125.264 | |
C7 | C3 | H11 | 125.264 | C7 | C5 | H13 | 125.264 | |
C7 | C8 | H16 | 125.264 | C8 | C4 | H12 | 125.264 | |
C8 | C6 | H14 | 125.264 | C8 | C7 | H15 | 125.264 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.144 | |||
2 | C | -0.144 | |||
3 | C | -0.144 | |||
4 | C | -0.144 | |||
5 | C | -0.144 | |||
6 | C | -0.144 | |||
7 | C | -0.144 | |||
8 | C | -0.144 | |||
9 | H | 0.144 | |||
10 | H | 0.144 | |||
11 | H | 0.144 | |||
12 | H | 0.144 | |||
13 | H | 0.144 | |||
14 | H | 0.144 | |||
15 | H | 0.144 | |||
16 | H | 0.144 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.670 | 0.000 | 0.000 |
y | 0.000 | 10.670 | 0.000 |
z | 0.000 | 0.000 | 10.670 |
<r2> | 164.352 |
---|---|
(<r2>)1/2 | 12.820 |