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 | -234.653806 |
Energy at 298.15K | -234.665424 |
HF Energy | -234.653806 |
Nuclear repulsion energy | 237.685204 |
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 | 3190 | 3049 | 37.55 | |||
2 | A | 3102 | 2965 | 51.62 | |||
3 | A | 3081 | 2946 | 0.30 | |||
4 | A | 3045 | 2911 | 15.72 | |||
5 | A | 3032 | 2899 | 0.08 | |||
6 | A | 1751 | 1674 | 3.64 | |||
7 | A | 1503 | 1437 | 2.32 | |||
8 | A | 1481 | 1416 | 0.36 | |||
9 | A | 1399 | 1337 | 0.13 | |||
10 | A | 1379 | 1319 | 0.22 | |||
11 | A | 1284 | 1228 | 0.46 | |||
12 | A | 1267 | 1211 | 0.07 | |||
13 | A | 1181 | 1129 | 0.12 | |||
14 | A | 1108 | 1059 | 0.02 | |||
15 | A | 1091 | 1043 | 0.07 | |||
16 | A | 1028 | 983 | 0.00 | |||
17 | A | 924 | 883 | 1.28 | |||
18 | A | 840 | 803 | 0.07 | |||
19 | A | 827 | 790 | 0.99 | |||
20 | A | 507 | 484 | 0.02 | |||
21 | A | 404 | 386 | 0.01 | |||
22 | A | 274 | 262 | 0.06 | |||
23 | B | 3165 | 3026 | 9.26 | |||
24 | B | 3104 | 2967 | 51.94 | |||
25 | B | 3081 | 2945 | 75.12 | |||
26 | B | 3051 | 2916 | 29.08 | |||
27 | B | 3032 | 2899 | 59.65 | |||
28 | B | 1492 | 1427 | 5.54 | |||
29 | B | 1489 | 1424 | 10.14 | |||
30 | B | 1443 | 1380 | 0.08 | |||
31 | B | 1388 | 1327 | 1.38 | |||
32 | B | 1366 | 1306 | 1.56 | |||
33 | B | 1304 | 1246 | 2.33 | |||
34 | B | 1172 | 1120 | 5.59 | |||
35 | B | 1062 | 1016 | 4.54 | |||
36 | B | 1024 | 979 | 1.32 | |||
37 | B | 940 | 899 | 5.89 | |||
38 | B | 897 | 857 | 6.58 | |||
39 | B | 739 | 706 | 13.05 | |||
40 | B | 664 | 635 | 21.82 | |||
41 | B | 455 | 435 | 1.14 | |||
42 | B | 157 | 150 | 0.32 |
A | B | C |
---|---|---|
0.15917 | 0.15309 | 0.08601 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.122 | -0.651 | 1.297 |
C2 | 0.122 | 0.651 | 1.297 |
C3 | 0.255 | 1.470 | 0.045 |
C4 | -0.255 | -1.470 | 0.045 |
C5 | -0.255 | 0.719 | -1.184 |
C6 | 0.255 | -0.719 | -1.184 |
H7 | -0.231 | -1.168 | 2.244 |
H8 | 0.231 | 1.168 | 2.244 |
H9 | 1.306 | 1.743 | -0.096 |
H10 | -1.306 | -1.743 | -0.096 |
H11 | -0.283 | 2.413 | 0.165 |
H12 | 0.283 | -2.413 | 0.165 |
H13 | -1.348 | 0.708 | -1.167 |
H14 | 1.348 | -0.708 | -1.167 |
H15 | 0.044 | 1.237 | -2.096 |
H16 | -0.044 | -1.237 | -2.096 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3256 | 2.4920 | 1.5020 | 2.8376 | 2.5106 | 1.0837 | 2.0810 | 3.1167 | 2.1296 | 3.2710 | 2.1329 | 3.0702 | 2.8706 | 3.8871 | 3.4445 | C2 | 1.3256 | 1.5020 | 2.4920 | 2.5106 | 2.8376 | 2.0810 | 1.0837 | 2.1296 | 3.1167 | 2.1329 | 3.2710 | 2.8706 | 3.0702 | 3.4445 | 3.8871 | C3 | 2.4920 | 1.5020 | 2.9829 | 1.5272 | 2.5097 | 3.4682 | 2.2200 | 1.0952 | 3.5740 | 1.0924 | 3.8844 | 2.1493 | 2.7211 | 2.1636 | 3.4638 | C4 | 1.5020 | 2.4920 | 2.9829 | 2.5097 | 1.5272 | 2.2200 | 3.4682 | 3.5740 | 1.0952 | 3.8844 | 1.0924 | 2.7211 | 2.1493 | 3.4638 | 2.1636 | C5 | 2.8376 | 2.5106 | 1.5272 | 2.5097 | 1.5255 | 3.9128 | 3.4911 | 2.1601 | 2.8890 | 2.1655 | 3.4520 | 1.0935 | 2.1458 | 1.0909 | 2.1686 | C6 | 2.5106 | 2.8376 | 2.5097 | 1.5272 | 1.5255 | 3.4911 | 3.9128 | 2.8890 | 2.1601 | 3.4520 | 2.1655 | 2.1458 | 1.0935 | 2.1686 | 1.0909 | H7 | 1.0837 | 2.0810 | 3.4682 | 2.2200 | 3.9128 | 3.4911 | 2.3809 | 4.0387 | 2.6388 | 4.1408 | 2.4774 | 4.0499 | 3.7874 | 4.9694 | 4.3446 | H8 | 2.0810 | 1.0837 | 2.2200 | 3.4682 | 3.4911 | 3.9128 | 2.3809 | 2.6388 | 4.0387 | 2.4774 | 4.1408 | 3.7874 | 4.0499 | 4.3446 | 4.9694 | H9 | 3.1167 | 2.1296 | 1.0952 | 3.5740 | 2.1601 | 2.8890 | 4.0387 | 2.6388 | 4.3553 | 1.7440 | 4.2877 | 3.0435 | 2.6743 | 2.4178 | 3.8340 | H10 | 2.1296 | 3.1167 | 3.5740 | 1.0952 | 2.8890 | 2.1601 | 2.6388 | 4.0387 | 4.3553 | 4.2877 | 1.7440 | 2.6743 | 3.0435 | 3.8340 | 2.4178 | H11 | 3.2710 | 2.1329 | 1.0924 | 3.8844 | 2.1655 | 3.4520 | 4.1408 | 2.4774 | 1.7440 | 4.2877 | 4.8589 | 2.4122 | 3.7646 | 2.5692 | 4.3002 | H12 | 2.1329 | 3.2710 | 3.8844 | 1.0924 | 3.4520 | 2.1655 | 2.4774 | 4.1408 | 4.2877 | 1.7440 | 4.8589 | 3.7646 | 2.4122 | 4.3002 | 2.5692 | H13 | 3.0702 | 2.8706 | 2.1493 | 2.7211 | 1.0935 | 2.1458 | 4.0499 | 3.7874 | 3.0435 | 2.6743 | 2.4122 | 3.7646 | 3.0451 | 1.7552 | 2.5188 | H14 | 2.8706 | 3.0702 | 2.7211 | 2.1493 | 2.1458 | 1.0935 | 3.7874 | 4.0499 | 2.6743 | 3.0435 | 3.7646 | 2.4122 | 3.0451 | 2.5188 | 1.7552 | H15 | 3.8871 | 3.4445 | 2.1636 | 3.4638 | 1.0909 | 2.1686 | 4.9694 | 4.3446 | 2.4178 | 3.8340 | 2.5692 | 4.3002 | 1.7552 | 2.5188 | 2.4758 | H16 | 3.4445 | 3.8871 | 3.4638 | 2.1636 | 2.1686 | 1.0909 | 4.3446 | 4.9694 | 3.8340 | 2.4178 | 4.3002 | 2.5692 | 2.5188 | 1.7552 | 2.4758 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.476 | C1 | C2 | H8 | 119.131 | |
C1 | C4 | C6 | 111.945 | C1 | C4 | H10 | 109.159 | |
C1 | C4 | H12 | 109.578 | C2 | C1 | C4 | 123.476 | |
C2 | C1 | H7 | 119.131 | C2 | C3 | C5 | 111.945 | |
C2 | C3 | H9 | 109.159 | C2 | C3 | H11 | 109.578 | |
C3 | C2 | H8 | 117.393 | C3 | C5 | C6 | 110.594 | |
C3 | C5 | H13 | 109.072 | C3 | C5 | H15 | 110.351 | |
C4 | C1 | H7 | 117.393 | C4 | C6 | C5 | 110.594 | |
C4 | C6 | H14 | 109.072 | C4 | C6 | H16 | 110.351 | |
C5 | C3 | H9 | 109.824 | C5 | C3 | H11 | 110.409 | |
C5 | C6 | H14 | 108.918 | C5 | C6 | H16 | 110.868 | |
C6 | C4 | H10 | 109.824 | C6 | C4 | H12 | 110.409 | |
C6 | C5 | H13 | 108.918 | C6 | C5 | H15 | 110.868 | |
H9 | C3 | H11 | 105.729 | H10 | C4 | H12 | 105.729 | |
H13 | C5 | H15 | 106.941 | H14 | C6 | H16 | 106.941 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.169 | |||
2 | C | -0.169 | |||
3 | C | -0.146 | |||
4 | C | -0.146 | |||
5 | C | -0.173 | |||
6 | C | -0.173 | |||
7 | H | 0.121 | |||
8 | H | 0.121 | |||
9 | H | 0.094 | |||
10 | H | 0.094 | |||
11 | H | 0.091 | |||
12 | H | 0.091 | |||
13 | H | 0.088 | |||
14 | H | 0.088 | |||
15 | H | 0.093 | |||
16 | H | 0.093 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.329 | 0.329 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.954 | 0.582 | 0.000 |
y | 0.582 | 11.516 | 0.000 |
z | 0.000 | 0.000 | 10.035 |
<r2> | 153.315 |
---|---|
(<r2>)1/2 | 12.382 |