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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -155.611945 |
Energy at 298.15K | -155.619985 |
HF Energy | -155.241457 |
Nuclear repulsion energy | 116.413740 |
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 | 3256 | 3109 | 18.70 | |||
2 | A | 3174 | 3031 | 4.25 | |||
3 | A | 3167 | 3024 | 38.52 | |||
4 | A | 3161 | 3018 | 23.33 | |||
5 | A | 3156 | 3014 | 15.34 | |||
6 | A | 3118 | 2977 | 6.97 | |||
7 | A | 3085 | 2945 | 20.88 | |||
8 | A | 3076 | 2937 | 18.97 | |||
9 | A | 1693 | 1616 | 3.59 | |||
10 | A | 1605 | 1533 | 4.12 | |||
11 | A | 1602 | 1530 | 6.05 | |||
12 | A | 1579 | 1508 | 3.77 | |||
13 | A | 1535 | 1465 | 1.11 | |||
14 | A | 1489 | 1421 | 2.62 | |||
15 | A | 1402 | 1338 | 1.19 | |||
16 | A | 1380 | 1317 | 0.50 | |||
17 | A | 1355 | 1294 | 0.02 | |||
18 | A | 1245 | 1189 | 0.06 | |||
19 | A | 1143 | 1092 | 4.22 | |||
20 | A | 1058 | 1010 | 9.73 | |||
21 | A | 1050 | 1002 | 10.87 | |||
22 | A | 1005 | 960 | 1.39 | |||
23 | A | 961 | 918 | 43.50 | |||
24 | A | 862 | 823 | 1.10 | |||
25 | A | 827 | 790 | 3.76 | |||
26 | A | 666 | 636 | 10.67 | |||
27 | A | 444 | 424 | 0.56 | |||
28 | A | 332 | 317 | 0.73 | |||
29 | A | 242 | 231 | 0.02 | |||
30 | A | 100 | 95 | 0.08 |
A | B | C |
---|---|---|
0.71343 | 0.13818 | 0.13530 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.715 | -0.296 | -0.288 |
C2 | 0.550 | 0.569 | 0.274 |
C3 | -0.727 | -0.245 | 0.402 |
C4 | -1.848 | -0.019 | -0.301 |
H5 | -0.686 | -1.079 | 1.102 |
H6 | 1.452 | -0.672 | -1.282 |
H7 | 2.635 | 0.293 | -0.366 |
H8 | 1.904 | -1.153 | 0.367 |
H9 | 0.835 | 0.969 | 1.255 |
H10 | 0.369 | 1.422 | -0.393 |
H11 | -1.918 | 0.803 | -1.009 |
H12 | -2.731 | -0.640 | -0.191 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5558 | 2.5375 | 3.5734 | 2.8828 | 1.0944 | 1.0952 | 1.0953 | 2.1806 | 2.1847 | 3.8636 | 4.4606 | C2 | 1.5558 | 1.5194 | 2.5348 | 2.2208 | 2.1845 | 2.1981 | 2.1922 | 1.0977 | 1.0974 | 2.7917 | 3.5280 | C3 | 2.5375 | 1.5194 | 1.3421 | 1.0903 | 2.7858 | 3.4896 | 2.7826 | 2.1543 | 2.1471 | 2.1234 | 2.1278 | C4 | 3.5734 | 2.5348 | 1.3421 | 2.1076 | 3.5036 | 4.4940 | 3.9755 | 3.2551 | 2.6455 | 1.0874 | 1.0857 | H5 | 2.8828 | 2.2208 | 1.0903 | 2.1076 | 3.2277 | 3.8815 | 2.6927 | 2.5558 | 3.0992 | 3.0854 | 2.4596 | H6 | 1.0944 | 2.1845 | 2.7858 | 3.5036 | 3.2277 | 1.7806 | 1.7764 | 3.0836 | 2.5190 | 3.6887 | 4.3230 | H7 | 1.0952 | 2.1981 | 3.4896 | 4.4940 | 3.8815 | 1.7806 | 1.7784 | 2.5145 | 2.5316 | 4.6267 | 5.4497 | H8 | 1.0953 | 2.1922 | 2.7826 | 3.9755 | 2.6927 | 1.7764 | 1.7784 | 2.5355 | 3.0922 | 4.5085 | 4.6966 | H9 | 2.1806 | 1.0977 | 2.1543 | 3.2551 | 2.5558 | 3.0836 | 2.5145 | 2.5355 | 1.7723 | 3.5693 | 4.1717 | H10 | 2.1847 | 1.0974 | 2.1471 | 2.6455 | 3.0992 | 2.5190 | 2.5316 | 3.0922 | 1.7723 | 2.4485 | 3.7290 | H11 | 3.8636 | 2.7917 | 2.1234 | 1.0874 | 3.0854 | 3.6887 | 4.6267 | 4.5085 | 3.5693 | 2.4485 | 1.8473 | H12 | 4.4606 | 3.5280 | 2.1278 | 1.0857 | 2.4596 | 4.3230 | 5.4497 | 4.6966 | 4.1717 | 3.7290 | 1.8473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.195 | C1 | C2 | H9 | 109.310 | |
C1 | C2 | H10 | 109.638 | C2 | C1 | H6 | 109.807 | |
C2 | C1 | H7 | 110.826 | C2 | C1 | H8 | 110.349 | |
C2 | C3 | C4 | 124.583 | C2 | C3 | H5 | 115.654 | |
C3 | C2 | H9 | 109.750 | C3 | C2 | H10 | 109.202 | |
C3 | C4 | H11 | 121.495 | C3 | C4 | H12 | 122.068 | |
C4 | C3 | H5 | 119.742 | H6 | C1 | H7 | 108.820 | |
H6 | C1 | H8 | 108.431 | H7 | C1 | H8 | 108.553 | |
H9 | C2 | H10 | 107.676 | H11 | C4 | H12 | 116.437 |