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 | -271.837307 |
Energy at 298.15K | -271.848022 |
HF Energy | -271.837307 |
Nuclear repulsion energy | 239.308579 |
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 | 3118 | 3013 | 25.05 | |||
2 | A | 3109 | 3004 | 31.64 | |||
3 | A | 3100 | 2996 | 48.39 | |||
4 | A | 3091 | 2987 | 46.28 | |||
5 | A | 3047 | 2945 | 15.45 | |||
6 | A | 3045 | 2942 | 25.68 | |||
7 | A | 3031 | 2929 | 26.00 | |||
8 | A | 3015 | 2913 | 35.44 | |||
9 | A | 2972 | 2872 | 21.48 | |||
10 | A | 2851 | 2755 | 142.42 | |||
11 | A | 1817 | 1756 | 183.56 | |||
12 | A | 1528 | 1476 | 4.56 | |||
13 | A | 1522 | 1470 | 13.18 | |||
14 | A | 1516 | 1465 | 6.49 | |||
15 | A | 1512 | 1461 | 9.59 | |||
16 | A | 1501 | 1451 | 0.16 | |||
17 | A | 1440 | 1391 | 11.83 | |||
18 | A | 1432 | 1384 | 2.26 | |||
19 | A | 1420 | 1372 | 2.96 | |||
20 | A | 1385 | 1338 | 5.86 | |||
21 | A | 1365 | 1319 | 1.01 | |||
22 | A | 1322 | 1278 | 3.24 | |||
23 | A | 1283 | 1240 | 0.76 | |||
24 | A | 1198 | 1157 | 1.49 | |||
25 | A | 1163 | 1124 | 3.68 | |||
26 | A | 1122 | 1085 | 3.96 | |||
27 | A | 1044 | 1009 | 0.32 | |||
28 | A | 1018 | 984 | 10.53 | |||
29 | A | 986 | 952 | 9.09 | |||
30 | A | 940 | 908 | 2.10 | |||
31 | A | 899 | 868 | 21.32 | |||
32 | A | 793 | 766 | 6.01 | |||
33 | A | 778 | 752 | 3.39 | |||
34 | A | 664 | 641 | 7.41 | |||
35 | A | 407 | 393 | 1.04 | |||
36 | A | 389 | 376 | 0.53 | |||
37 | A | 289 | 279 | 5.46 | |||
38 | A | 267 | 258 | 0.33 | |||
39 | A | 228 | 221 | 2.25 | |||
40 | A | 193 | 187 | 0.44 | |||
41 | A | 94 | 91 | 2.72 | |||
42 | A | 76 | 73 | 3.21 |
A | B | C |
---|---|---|
0.23290 | 0.06941 | 0.05790 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.376 | -0.700 | 0.214 |
C2 | -0.087 | 0.083 | 0.391 |
C3 | 1.061 | -0.676 | -0.314 |
C4 | 2.459 | -0.151 | 0.022 |
C5 | -0.242 | 1.537 | -0.052 |
O6 | -2.401 | -0.268 | -0.244 |
H7 | -1.316 | -1.764 | 0.545 |
H8 | 0.122 | 0.047 | 1.473 |
H9 | 1.006 | -1.737 | -0.042 |
H10 | 0.899 | -0.632 | -1.398 |
H11 | 3.227 | -0.758 | -0.465 |
H12 | 2.601 | 0.880 | -0.310 |
H13 | 2.647 | -0.183 | 1.099 |
H14 | -0.418 | 1.599 | -1.129 |
H15 | -1.095 | 2.007 | 0.440 |
H16 | 0.650 | 2.123 | 0.183 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5184 | 2.4929 | 3.8785 | 2.5227 | 1.2039 | 1.1153 | 2.0945 | 2.6100 | 2.7887 | 4.6533 | 4.3113 | 4.1512 | 2.8304 | 2.7315 | 3.4745 | C2 | 1.5184 | 1.5463 | 2.5836 | 1.5276 | 2.4252 | 2.2238 | 1.1027 | 2.1673 | 2.1643 | 3.5254 | 2.8903 | 2.8372 | 2.1721 | 2.1721 | 2.1782 | C3 | 2.4929 | 1.5463 | 1.5307 | 2.5809 | 3.4867 | 2.7510 | 2.1441 | 1.0969 | 1.0966 | 2.1737 | 2.1895 | 2.1809 | 2.8331 | 3.5231 | 2.8716 | C4 | 3.8785 | 2.5836 | 1.5307 | 3.1858 | 4.8690 | 4.1379 | 2.7583 | 2.1517 | 2.1629 | 1.0932 | 1.0925 | 1.0946 | 3.5587 | 4.1790 | 2.9103 | C5 | 2.5227 | 1.5276 | 2.5809 | 3.1858 | 2.8212 | 3.5224 | 2.1628 | 3.5039 | 2.7958 | 4.1798 | 2.9291 | 3.5539 | 1.0931 | 1.0914 | 1.0918 | O6 | 1.2039 | 2.4252 | 3.4867 | 4.8690 | 2.8212 | 2.0099 | 3.0684 | 3.7162 | 3.5152 | 5.6545 | 5.1330 | 5.2248 | 2.8643 | 2.7111 | 3.8993 | H7 | 1.1153 | 2.2238 | 2.7510 | 4.1379 | 3.5224 | 2.0099 | 2.4918 | 2.3949 | 3.1559 | 4.7617 | 4.8024 | 4.3022 | 3.8626 | 3.7789 | 4.3701 | H8 | 2.0945 | 1.1027 | 2.1441 | 2.7583 | 2.1628 | 3.0684 | 2.4918 | 2.5023 | 3.0506 | 3.7484 | 3.1652 | 2.5630 | 3.0775 | 2.5275 | 2.5000 | H9 | 2.6100 | 2.1673 | 1.0969 | 2.1517 | 3.5039 | 3.7162 | 2.3949 | 2.5023 | 1.7523 | 2.4645 | 3.0766 | 2.5317 | 3.7869 | 4.3203 | 3.8825 | H10 | 2.7887 | 2.1643 | 1.0966 | 2.1629 | 2.7958 | 3.5152 | 3.1559 | 3.0506 | 1.7523 | 2.5111 | 2.5233 | 3.0807 | 2.6048 | 3.7839 | 3.1854 | H11 | 4.6533 | 3.5254 | 2.1737 | 1.0932 | 4.1798 | 5.6545 | 4.7617 | 3.7484 | 2.4645 | 2.5111 | 1.7601 | 1.7649 | 4.3912 | 5.2102 | 3.9192 | H12 | 4.3113 | 2.8903 | 2.1895 | 1.0925 | 2.9291 | 5.1330 | 4.8024 | 3.1652 | 3.0766 | 2.5233 | 1.7601 | 1.7658 | 3.2099 | 3.9362 | 2.3653 | H13 | 4.1512 | 2.8372 | 2.1809 | 1.0946 | 3.5539 | 5.2248 | 4.3022 | 2.5630 | 2.5317 | 3.0807 | 1.7649 | 1.7658 | 4.1877 | 4.3858 | 3.1855 | H14 | 2.8304 | 2.1721 | 2.8331 | 3.5587 | 1.0931 | 2.8643 | 3.8626 | 3.0775 | 3.7869 | 2.6048 | 4.3912 | 3.2099 | 4.1877 | 1.7570 | 1.7702 | H15 | 2.7315 | 2.1721 | 3.5231 | 4.1790 | 1.0914 | 2.7111 | 3.7789 | 2.5275 | 4.3203 | 3.7839 | 5.2102 | 3.9362 | 4.3858 | 1.7570 | 1.7672 | H16 | 3.4745 | 2.1782 | 2.8716 | 2.9103 | 1.0918 | 3.8993 | 4.3701 | 2.5000 | 3.8825 | 3.1854 | 3.9192 | 2.3653 | 3.1855 | 1.7702 | 1.7672 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.860 | C1 | C2 | C5 | 111.828 | |
C1 | C2 | H8 | 104.979 | C2 | C1 | O6 | 125.571 | |
C2 | C1 | H7 | 114.338 | C2 | C3 | C4 | 114.209 | |
C2 | C3 | H9 | 108.971 | C2 | C3 | H10 | 108.759 | |
C2 | C5 | H14 | 110.869 | C2 | C5 | H15 | 110.974 | |
C2 | C5 | H16 | 111.437 | C3 | C2 | C5 | 114.204 | |
C3 | C2 | H8 | 106.884 | C3 | C4 | H11 | 110.768 | |
C3 | C4 | H12 | 112.086 | C3 | C4 | H13 | 111.265 | |
C4 | C3 | H9 | 108.824 | C4 | C3 | H10 | 109.717 | |
C5 | C2 | H8 | 109.568 | O6 | C1 | H7 | 120.090 | |
H9 | C3 | H10 | 106.042 | H11 | C4 | H12 | 107.273 | |
H11 | C4 | H13 | 107.553 | H12 | C4 | H13 | 107.684 | |
H14 | C5 | H15 | 107.082 | H14 | C5 | H16 | 108.231 | |
H15 | C5 | H16 | 108.083 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.129 | |||
2 | C | -0.288 | |||
3 | C | -0.410 | |||
4 | C | -0.614 | |||
5 | C | -0.606 | |||
6 | O | -0.276 | |||
7 | H | 0.153 | |||
8 | H | 0.211 | |||
9 | H | 0.207 | |||
10 | H | 0.213 | |||
11 | H | 0.215 | |||
12 | H | 0.215 | |||
13 | H | 0.205 | |||
14 | H | 0.212 | |||
15 | H | 0.222 | |||
16 | H | 0.211 |
x | y | z | Total | |
---|---|---|---|---|
2.534 | -0.474 | 0.820 | 2.705 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.048 | -0.261 | 0.267 |
y | -0.261 | 8.747 | -0.272 |
z | 0.267 | -0.272 | 7.394 |
<r2> | 205.231 |
---|---|
(<r2>)1/2 | 14.326 |