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 | -382.328403 |
Energy at 298.15K | -382.337026 |
HF Energy | -382.328403 |
Nuclear repulsion energy | 401.606485 |
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' | 3247 | 3119 | 9.42 | |||
2 | A' | 3240 | 3112 | 5.61 | |||
3 | A' | 3232 | 3104 | 8.62 | |||
4 | A' | 3223 | 3095 | 4.05 | |||
5 | A' | 3214 | 3086 | 0.04 | |||
6 | A' | 3192 | 3065 | 7.50 | |||
7 | A' | 3074 | 2952 | 1.18 | |||
8 | A' | 1751 | 1681 | 93.01 | |||
9 | A' | 1655 | 1590 | 15.63 | |||
10 | A' | 1635 | 1571 | 8.87 | |||
11 | A' | 1548 | 1487 | 0.31 | |||
12 | A' | 1519 | 1459 | 14.18 | |||
13 | A' | 1510 | 1450 | 19.90 | |||
14 | A' | 1427 | 1370 | 54.43 | |||
15 | A' | 1384 | 1329 | 4.65 | |||
16 | A' | 1361 | 1307 | 1.92 | |||
17 | A' | 1295 | 1244 | 189.86 | |||
18 | A' | 1240 | 1191 | 21.69 | |||
19 | A' | 1230 | 1181 | 8.56 | |||
20 | A' | 1130 | 1085 | 9.59 | |||
21 | A' | 1122 | 1077 | 1.75 | |||
22 | A' | 1067 | 1025 | 8.07 | |||
23 | A' | 1046 | 1005 | 0.00 | |||
24 | A' | 976 | 938 | 27.45 | |||
25 | A' | 758 | 728 | 0.10 | |||
26 | A' | 657 | 631 | 0.67 | |||
27 | A' | 595 | 571 | 21.88 | |||
28 | A' | 479 | 460 | 0.68 | |||
29 | A' | 375 | 361 | 1.46 | |||
30 | A' | 225 | 216 | 5.42 | |||
31 | A" | 3142 | 3018 | 3.43 | |||
32 | A" | 1542 | 1481 | 16.48 | |||
33 | A" | 1097 | 1054 | 3.10 | |||
34 | A" | 1058 | 1016 | 0.94 | |||
35 | A" | 1034 | 993 | 0.73 | |||
36 | A" | 978 | 940 | 3.99 | |||
37 | A" | 889 | 853 | 0.35 | |||
38 | A" | 814 | 782 | 26.35 | |||
39 | A" | 738 | 708 | 70.59 | |||
40 | A" | 638 | 613 | 12.82 | |||
41 | A" | 442 | 424 | 1.39 | |||
42 | A" | 429 | 412 | 0.02 | |||
43 | A" | 204 | 196 | 1.05 | |||
44 | A" | 160 | 154 | 0.03 | |||
45 | A" | 84 | 81 | 3.09 |
A | B | C |
---|---|---|
0.12203 | 0.04102 | 0.03088 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.511 | 2.284 | 0.000 |
C2 | 0.115 | 1.700 | 0.000 |
C3 | 0.000 | 0.213 | 0.000 |
O4 | -0.896 | 2.411 | 0.000 |
C5 | 1.102 | -0.646 | 0.000 |
C6 | -1.292 | -0.322 | 0.000 |
C7 | 0.910 | -2.026 | 0.000 |
C8 | -1.486 | -1.697 | 0.000 |
C9 | -0.382 | -2.552 | 0.000 |
H10 | 1.435 | 3.373 | 0.000 |
H11 | 2.065 | 1.957 | 0.889 |
H12 | 2.065 | 1.957 | -0.889 |
H13 | 2.110 | -0.246 | 0.000 |
H14 | -2.123 | 0.376 | 0.000 |
H15 | 1.766 | -2.692 | 0.000 |
H16 | -2.490 | -2.106 | 0.000 |
H17 | -0.527 | -3.627 | 0.000 |
C1 | C2 | C3 | O4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5135 | 2.5635 | 2.4110 | 2.9584 | 3.8277 | 4.3516 | 4.9828 | 5.1932 | 1.0918 | 1.0969 | 1.0969 | 2.5993 | 4.1044 | 4.9819 | 5.9399 | 6.2525 | C2 | 1.5135 | 1.4913 | 1.2365 | 2.5455 | 2.4636 | 3.8099 | 3.7551 | 4.2810 | 2.1309 | 2.1581 | 2.1581 | 2.7867 | 2.6001 | 4.6917 | 4.6122 | 5.3656 | C3 | 2.5635 | 1.4913 | 2.3741 | 1.3976 | 1.3988 | 2.4169 | 2.4199 | 2.7914 | 3.4703 | 2.8447 | 2.8447 | 2.1593 | 2.1289 | 3.3995 | 3.4028 | 3.8762 | O4 | 2.4110 | 1.2365 | 2.3741 | 3.6530 | 2.7621 | 4.7911 | 4.1505 | 4.9902 | 2.5216 | 3.1248 | 3.1248 | 4.0123 | 2.3766 | 5.7559 | 4.7905 | 6.0499 | C5 | 2.9584 | 2.5455 | 1.3976 | 3.6530 | 2.4165 | 1.3931 | 2.7932 | 2.4154 | 4.0329 | 2.9139 | 2.9139 | 1.0845 | 3.3829 | 2.1504 | 3.8777 | 3.3972 | C6 | 3.8277 | 2.4636 | 1.3988 | 2.7621 | 2.4165 | 2.7846 | 1.3884 | 2.4088 | 4.5924 | 4.1536 | 4.1536 | 3.4033 | 1.0846 | 3.8691 | 2.1488 | 3.3924 | C7 | 4.3516 | 3.8099 | 2.4169 | 4.7911 | 1.3931 | 2.7846 | 2.4183 | 1.3947 | 5.4244 | 4.2408 | 4.2408 | 2.1471 | 3.8685 | 1.0845 | 3.4010 | 2.1515 | C8 | 4.9828 | 3.7551 | 2.4199 | 4.1505 | 2.7932 | 1.3884 | 2.4183 | 1.3966 | 5.8509 | 5.1714 | 5.1714 | 3.8777 | 2.1683 | 3.4008 | 1.0845 | 2.1551 | C9 | 5.1932 | 4.2810 | 2.7914 | 4.9902 | 2.4154 | 2.4088 | 1.3947 | 1.3966 | 6.1972 | 5.2060 | 5.2060 | 3.3953 | 3.4064 | 2.1525 | 2.1551 | 1.0848 | H10 | 1.0918 | 2.1309 | 3.4703 | 2.5216 | 4.0329 | 4.5924 | 5.4244 | 5.8509 | 6.1972 | 1.7868 | 1.7868 | 3.6810 | 4.6517 | 6.0735 | 6.7398 | 7.2698 | H11 | 1.0969 | 2.1581 | 2.8447 | 3.1248 | 2.9139 | 4.1536 | 4.2408 | 5.1714 | 5.2060 | 1.7868 | 1.7773 | 2.3752 | 4.5632 | 4.7417 | 6.1678 | 6.2197 | H12 | 1.0969 | 2.1581 | 2.8447 | 3.1248 | 2.9139 | 4.1536 | 4.2408 | 5.1714 | 5.2060 | 1.7868 | 1.7773 | 2.3752 | 4.5632 | 4.7417 | 6.1678 | 6.2197 | H13 | 2.5993 | 2.7867 | 2.1593 | 4.0123 | 1.0845 | 3.4033 | 2.1471 | 3.8777 | 3.3953 | 3.6810 | 2.3752 | 2.3752 | 4.2780 | 2.4700 | 4.9621 | 4.2883 | H14 | 4.1044 | 2.6001 | 2.1289 | 2.3766 | 3.3829 | 1.0846 | 3.8685 | 2.1683 | 3.4064 | 4.6517 | 4.5632 | 4.5632 | 4.2780 | 4.9530 | 2.5089 | 4.3090 | H15 | 4.9819 | 4.6917 | 3.3995 | 5.7559 | 2.1504 | 3.8691 | 1.0845 | 3.4008 | 2.1525 | 6.0735 | 4.7417 | 4.7417 | 2.4700 | 4.9530 | 4.2965 | 2.4770 | H16 | 5.9399 | 4.6122 | 3.4028 | 4.7905 | 3.8777 | 2.1488 | 3.4010 | 1.0845 | 2.1551 | 6.7398 | 6.1678 | 6.1678 | 4.9621 | 2.5089 | 4.2965 | 2.4831 | H17 | 6.2525 | 5.3656 | 3.8762 | 6.0499 | 3.3972 | 3.3924 | 2.1515 | 2.1551 | 1.0848 | 7.2698 | 6.2197 | 6.2197 | 4.2883 | 4.3090 | 2.4770 | 2.4831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 117.110 | C1 | C2 | O4 | 122.177 | |
C2 | C1 | H10 | 108.677 | C2 | C1 | H11 | 110.514 | |
C2 | C1 | H12 | 110.514 | C2 | C3 | C5 | 123.522 | |
C2 | C3 | C6 | 116.912 | C3 | C2 | O4 | 120.712 | |
C3 | C5 | C7 | 120.008 | C3 | C5 | H13 | 120.381 | |
C3 | C6 | C8 | 120.500 | C3 | C6 | H14 | 117.460 | |
C5 | C3 | C6 | 119.567 | C5 | C7 | C9 | 120.093 | |
C5 | C7 | H15 | 119.921 | C6 | C8 | C9 | 119.751 | |
C6 | C8 | H16 | 120.177 | C7 | C5 | H13 | 119.611 | |
C7 | C9 | C8 | 120.081 | C7 | C9 | H17 | 119.874 | |
C8 | C6 | H14 | 122.040 | C8 | C9 | H17 | 120.045 | |
C9 | C7 | H15 | 119.986 | C9 | C8 | H16 | 120.072 | |
H10 | C1 | H11 | 109.447 | H10 | C1 | H12 | 109.447 | |
H11 | C1 | H12 | 108.225 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.713 | |||
2 | C | 0.441 | |||
3 | C | -0.119 | |||
4 | O | -0.465 | |||
5 | C | -0.224 | |||
6 | C | -0.180 | |||
7 | C | -0.218 | |||
8 | C | -0.224 | |||
9 | C | -0.213 | |||
10 | H | 0.257 | |||
11 | H | 0.245 | |||
12 | H | 0.245 | |||
13 | H | 0.225 | |||
14 | H | 0.254 | |||
15 | H | 0.228 | |||
16 | H | 0.230 | |||
17 | H | 0.231 |
x | y | z | Total | |
---|---|---|---|---|
2.010 | -2.120 | 0.000 | 2.921 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.768 | 0.368 | 0.000 |
y | 0.368 | 15.688 | 0.000 |
z | 0.000 | 0.000 | 4.250 |
<r2> | 343.187 |
---|---|
(<r2>)1/2 | 18.525 |