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 | -195.935830 |
Energy at 298.15K | -195.945835 |
HF Energy | -195.190853 |
Nuclear repulsion energy | 171.538000 |
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 | 3192 | 3033 | 52.93 | |||
2 | A | 3179 | 3020 | 4.81 | |||
3 | A | 3168 | 3010 | 42.73 | |||
4 | A | 3162 | 3005 | 24.35 | |||
5 | A | 3159 | 3001 | 7.35 | |||
6 | A | 3138 | 2982 | 17.14 | |||
7 | A | 3136 | 2980 | 4.40 | |||
8 | A | 3077 | 2924 | 24.70 | |||
9 | A | 3070 | 2918 | 23.30 | |||
10 | A | 3070 | 2917 | 30.03 | |||
11 | A | 1721 | 1635 | 2.07 | |||
12 | A | 1525 | 1449 | 7.91 | |||
13 | A | 1519 | 1443 | 5.52 | |||
14 | A | 1517 | 1441 | 3.76 | |||
15 | A | 1502 | 1427 | 6.08 | |||
16 | A | 1501 | 1426 | 1.34 | |||
17 | A | 1446 | 1374 | 6.16 | |||
18 | A | 1422 | 1351 | 2.61 | |||
19 | A | 1413 | 1343 | 1.77 | |||
20 | A | 1346 | 1279 | 4.30 | |||
21 | A | 1308 | 1243 | 0.08 | |||
22 | A | 1285 | 1221 | 0.06 | |||
23 | A | 1179 | 1120 | 0.26 | |||
24 | A | 1106 | 1051 | 4.04 | |||
25 | A | 1068 | 1015 | 1.96 | |||
26 | A | 1057 | 1004 | 0.03 | |||
27 | A | 1056 | 1003 | 1.78 | |||
28 | A | 981 | 932 | 0.32 | |||
29 | A | 953 | 906 | 8.09 | |||
30 | A | 878 | 834 | 0.87 | |||
31 | A | 800 | 760 | 2.22 | |||
32 | A | 724 | 688 | 36.19 | |||
33 | A | 561 | 533 | 4.82 | |||
34 | A | 472 | 448 | 1.45 | |||
35 | A | 312 | 296 | 0.06 | |||
36 | A | 254 | 242 | 0.01 | |||
37 | A | 227 | 216 | 0.02 | |||
38 | A | 116 | 110 | 0.30 | |||
39 | A | 41 | 39 | 0.07 |
A | B | C |
---|---|---|
0.34548 | 0.08916 | 0.08096 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.107 | -0.373 | -0.431 |
H2 | 2.583 | 0.553 | -0.767 |
H3 | 2.884 | -1.030 | -0.027 |
H4 | 1.662 | -0.858 | -1.304 |
C5 | 1.028 | -0.076 | 0.621 |
H6 | 0.569 | -1.012 | 0.952 |
H7 | 1.501 | 0.373 | 1.503 |
C8 | -2.002 | -0.717 | -0.032 |
H9 | -2.433 | -1.040 | -0.986 |
H10 | -1.339 | -1.507 | 0.323 |
H11 | -2.830 | -0.622 | 0.679 |
C12 | -0.010 | 0.873 | 0.092 |
H13 | 0.341 | 1.887 | -0.102 |
C14 | -1.295 | 0.599 | -0.197 |
H15 | -1.902 | 1.412 | -0.593 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0945 | 1.0944 | 1.0938 | 1.5350 | 2.1637 | 2.1593 | 4.1423 | 4.6214 | 3.7043 | 5.0662 | 2.5114 | 2.8871 | 3.5453 | 4.3914 | H2 | 1.0945 | 1.7725 | 1.7686 | 2.1771 | 3.0754 | 2.5216 | 4.8145 | 5.2673 | 4.5620 | 5.7254 | 2.7508 | 2.6930 | 3.9201 | 4.5706 | H3 | 1.0944 | 1.7725 | 1.7757 | 2.1846 | 2.5129 | 2.4944 | 4.8958 | 5.4020 | 4.2635 | 5.7719 | 3.4655 | 3.8704 | 4.4879 | 5.4026 | H4 | 1.0938 | 1.7686 | 1.7757 | 2.1723 | 2.5115 | 3.0697 | 3.8813 | 4.1109 | 3.4746 | 4.9163 | 2.7824 | 3.2753 | 3.4773 | 4.2851 | C5 | 1.5350 | 2.1771 | 2.1846 | 2.1723 | 1.0935 | 1.0971 | 3.1654 | 3.9355 | 2.7816 | 3.8974 | 1.5029 | 2.2019 | 2.5534 | 3.5035 | H6 | 2.1637 | 3.0754 | 2.5129 | 2.5115 | 1.0935 | 1.7573 | 2.7691 | 3.5733 | 2.0690 | 3.4329 | 2.1513 | 3.0929 | 2.7183 | 3.7908 | H7 | 2.1593 | 2.5216 | 2.4944 | 3.0697 | 1.0971 | 1.7573 | 3.9769 | 4.8646 | 3.6039 | 4.5198 | 2.1275 | 2.4930 | 3.2798 | 4.1298 | C8 | 4.1423 | 4.8145 | 4.8958 | 3.8813 | 3.1654 | 2.7691 | 3.9769 | 1.0954 | 1.0913 | 1.0956 | 2.5516 | 3.5038 | 1.5029 | 2.2037 | H9 | 4.6214 | 5.2673 | 5.4020 | 4.1109 | 3.9355 | 3.5733 | 4.8646 | 1.0954 | 1.7690 | 1.7621 | 3.2693 | 4.1283 | 2.1456 | 2.5392 | H10 | 3.7043 | 4.5620 | 4.2635 | 3.4746 | 2.7816 | 2.0690 | 3.6039 | 1.0913 | 1.7690 | 1.7706 | 2.7353 | 3.8108 | 2.1696 | 3.1108 | H11 | 5.0662 | 5.7254 | 5.7719 | 4.9163 | 3.8974 | 3.4329 | 4.5198 | 1.0956 | 1.7621 | 1.7706 | 3.2455 | 4.1188 | 2.1485 | 2.5723 | C12 | 2.5114 | 2.7508 | 3.4655 | 2.7824 | 1.5029 | 2.1513 | 2.1275 | 2.5516 | 3.2693 | 2.7353 | 3.2455 | 1.0906 | 1.3447 | 2.0830 | H13 | 2.8871 | 2.6930 | 3.8704 | 3.2753 | 2.2019 | 3.0929 | 2.4930 | 3.5038 | 4.1283 | 3.8108 | 4.1188 | 1.0906 | 2.0843 | 2.3451 | C14 | 3.5453 | 3.9201 | 4.4879 | 3.4773 | 2.5534 | 2.7183 | 3.2798 | 1.5029 | 2.1456 | 2.1696 | 2.1485 | 1.3447 | 2.0843 | 1.0895 | H15 | 4.3914 | 4.5706 | 5.4026 | 4.2851 | 3.5035 | 3.7908 | 4.1298 | 2.2037 | 2.5392 | 3.1108 | 2.5723 | 2.0830 | 2.3451 | 1.0895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.659 | C1 | C5 | H7 | 109.110 | |
C1 | C5 | C12 | 111.510 | H2 | C1 | H3 | 108.155 | |
H2 | C1 | H4 | 107.842 | H2 | C1 | C5 | 110.659 | |
H3 | C1 | H4 | 108.487 | H3 | C1 | C5 | 111.266 | |
H4 | C1 | C5 | 110.324 | C5 | C12 | H13 | 115.282 | |
C5 | C12 | C14 | 127.361 | H6 | C5 | H7 | 106.685 | |
H6 | C5 | C12 | 110.920 | H7 | C5 | C12 | 108.818 | |
C8 | C14 | C12 | 127.191 | C8 | C14 | H15 | 115.512 | |
H9 | C8 | H10 | 107.995 | H9 | C8 | H11 | 107.076 | |
H9 | C8 | C14 | 110.346 | H10 | C8 | H11 | 108.119 | |
H10 | C8 | C14 | 112.541 | H11 | C8 | C14 | 110.566 | |
C12 | C14 | H15 | 117.296 | H13 | C12 | C14 | 117.331 |