Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -269.210832 |
Energy at 298.15K | -269.220367 |
HF Energy | -269.210832 |
Nuclear repulsion energy | 237.389936 |
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 | 3049 | 3015 | 3.71 | |||
2 | A | 3037 | 3004 | 13.75 | |||
3 | A | 2968 | 2936 | 17.99 | |||
4 | A | 2956 | 2923 | 1.83 | |||
5 | A | 1814 | 1794 | 233.67 | |||
6 | A | 1430 | 1414 | 4.47 | |||
7 | A | 1364 | 1349 | 0.09 | |||
8 | A | 1285 | 1271 | 0.03 | |||
9 | A | 1252 | 1239 | 6.58 | |||
10 | A | 1169 | 1156 | 1.10 | |||
11 | A | 1145 | 1133 | 0.00 | |||
12 | A | 1026 | 1015 | 0.83 | |||
13 | A | 921 | 911 | 1.57 | |||
14 | A | 905 | 895 | 0.10 | |||
15 | A | 812 | 803 | 2.03 | |||
16 | A | 696 | 688 | 0.67 | |||
17 | A | 549 | 543 | 6.80 | |||
18 | A | 237 | 234 | 0.20 | |||
19 | B | 3048 | 3015 | 4.97 | |||
20 | B | 3041 | 3008 | 16.09 | |||
21 | B | 2976 | 2944 | 30.14 | |||
22 | B | 2957 | 2925 | 0.42 | |||
23 | B | 1418 | 1402 | 9.92 | |||
24 | B | 1363 | 1348 | 30.23 | |||
25 | B | 1293 | 1279 | 2.86 | |||
26 | B | 1241 | 1227 | 15.54 | |||
27 | B | 1209 | 1195 | 15.09 | |||
28 | B | 1145 | 1132 | 69.44 | |||
29 | B | 1113 | 1101 | 2.53 | |||
30 | B | 966 | 955 | 11.67 | |||
31 | B | 888 | 879 | 0.77 | |||
32 | B | 829 | 820 | 13.44 | |||
33 | B | 572 | 566 | 2.64 | |||
34 | B | 464 | 459 | 5.54 | |||
35 | B | 437 | 432 | 1.76 | |||
36 | B | 112 | 111 | 5.06 |
A | B | C |
---|---|---|
0.22666 | 0.11346 | 0.08196 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.116 |
C2 | 0.000 | 0.000 | 0.911 |
C3 | 0.000 | 1.220 | 0.024 |
C4 | 0.000 | -1.220 | 0.024 |
C5 | 0.309 | 0.695 | -1.361 |
C6 | -0.309 | -0.695 | -1.361 |
H7 | -1.023 | 1.637 | 0.069 |
H8 | 1.023 | -1.637 | 0.069 |
H9 | 0.671 | 1.994 | 0.419 |
H10 | -0.671 | -1.994 | 0.419 |
H11 | -0.068 | 1.334 | -2.171 |
H12 | 0.068 | -1.334 | -2.171 |
H13 | 1.401 | 0.613 | -1.494 |
H14 | -1.401 | -0.613 | -1.494 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2047 | 2.4222 | 2.4222 | 3.5594 | 3.5594 | 2.8135 | 2.8135 | 2.7034 | 2.7034 | 4.4900 | 4.4900 | 3.9208 | 3.9208 | C2 | 1.2047 | 1.5089 | 1.5089 | 2.3964 | 2.3964 | 2.1060 | 2.1060 | 2.1609 | 2.1609 | 3.3590 | 3.3590 | 2.8504 | 2.8504 | C3 | 2.4222 | 1.5089 | 2.4402 | 1.5126 | 2.3837 | 1.1054 | 3.0350 | 1.0980 | 3.3071 | 2.1983 | 3.3679 | 2.1528 | 2.7616 | C4 | 2.4222 | 1.5089 | 2.4402 | 2.3837 | 1.5126 | 3.0350 | 1.1054 | 3.3071 | 1.0980 | 3.3679 | 2.1983 | 2.7616 | 2.1528 | C5 | 3.5594 | 2.3964 | 1.5126 | 2.3837 | 1.5223 | 2.1693 | 2.8275 | 2.2324 | 3.3707 | 1.0980 | 2.1983 | 1.1026 | 2.1574 | C6 | 3.5594 | 2.3964 | 2.3837 | 1.5126 | 1.5223 | 2.8275 | 2.1693 | 3.3707 | 2.2324 | 2.1983 | 1.0980 | 2.1574 | 1.1026 | H7 | 2.8135 | 2.1060 | 1.1054 | 3.0350 | 2.1693 | 2.8275 | 3.8605 | 1.7663 | 3.6646 | 2.4537 | 3.8772 | 3.0604 | 2.7659 | H8 | 2.8135 | 2.1060 | 3.0350 | 1.1054 | 2.8275 | 2.1693 | 3.8605 | 3.6646 | 1.7663 | 3.8772 | 2.4537 | 2.7659 | 3.0604 | H9 | 2.7034 | 2.1609 | 1.0980 | 3.3071 | 2.2324 | 3.3707 | 1.7663 | 3.6646 | 4.2080 | 2.7723 | 4.2595 | 2.4693 | 3.8405 | H10 | 2.7034 | 2.1609 | 3.3071 | 1.0980 | 3.3707 | 2.2324 | 3.6646 | 1.7663 | 4.2080 | 4.2595 | 2.7723 | 3.8405 | 2.4693 | H11 | 4.4900 | 3.3590 | 2.1983 | 3.3679 | 1.0980 | 2.1983 | 2.4537 | 3.8772 | 2.7723 | 4.2595 | 2.6714 | 1.7703 | 2.4546 | H12 | 4.4900 | 3.3590 | 3.3679 | 2.1983 | 2.1983 | 1.0980 | 3.8772 | 2.4537 | 4.2595 | 2.7723 | 2.6714 | 2.4546 | 1.7703 | H13 | 3.9208 | 2.8504 | 2.1528 | 2.7616 | 1.1026 | 2.1574 | 3.0604 | 2.7659 | 2.4693 | 3.8405 | 1.7703 | 2.4546 | 3.0580 | H14 | 3.9208 | 2.8504 | 2.7616 | 2.1528 | 2.1574 | 1.1026 | 2.7659 | 3.0604 | 3.8405 | 2.4693 | 2.4546 | 1.7703 | 3.0580 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 126.038 | O1 | C2 | C4 | 126.038 | |
C2 | C3 | C5 | 104.956 | C2 | C3 | H7 | 106.302 | |
C2 | C3 | H9 | 110.998 | C2 | C4 | C6 | 104.956 | |
C2 | C4 | H8 | 106.302 | C2 | C4 | H10 | 110.998 | |
C3 | C2 | C4 | 107.923 | C3 | C5 | C6 | 103.523 | |
C3 | C5 | H11 | 113.773 | C3 | C5 | H13 | 109.814 | |
C4 | C6 | C5 | 103.523 | C4 | C6 | H12 | 113.773 | |
C4 | C6 | H14 | 109.814 | C5 | C3 | H7 | 110.957 | |
C5 | C3 | H9 | 116.654 | C5 | C6 | H12 | 113.066 | |
C5 | C6 | H14 | 109.507 | C6 | C4 | H8 | 110.957 | |
C6 | C4 | H10 | 116.654 | C6 | C5 | H11 | 113.066 | |
C6 | C5 | H13 | 109.507 | H7 | C3 | H9 | 106.572 | |
H8 | C4 | H10 | 106.572 | H11 | C5 | H13 | 107.116 | |
H12 | C6 | H14 | 107.116 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.219 | |||
2 | C | 0.138 | |||
3 | C | -0.233 | |||
4 | C | -0.233 | |||
5 | C | -0.229 | |||
6 | C | -0.229 | |||
7 | H | 0.135 | |||
8 | H | 0.135 | |||
9 | H | 0.131 | |||
10 | H | 0.131 | |||
11 | H | 0.121 | |||
12 | H | 0.121 | |||
13 | H | 0.116 | |||
14 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.045 | 3.045 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.414 | 0.076 | 0.000 |
y | 0.076 | 9.273 | 0.000 |
z | 0.000 | 0.000 | 9.775 |
<r2> | 150.609 |
---|---|
(<r2>)1/2 | 12.272 |