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 | -233.671972 |
Energy at 298.15K | -233.683108 |
Nuclear repulsion energy | 193.318491 |
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 | 3858 | 3709 | 22.25 | |||
2 | A | 3105 | 2986 | 36.20 | |||
3 | A | 3100 | 2981 | 27.69 | |||
4 | A | 3094 | 2975 | 50.23 | |||
5 | A | 3088 | 2969 | 22.01 | |||
6 | A | 3075 | 2957 | 26.81 | |||
7 | A | 3029 | 2913 | 34.28 | |||
8 | A | 3024 | 2908 | 14.07 | |||
9 | A | 3020 | 2904 | 20.86 | |||
10 | A | 2970 | 2856 | 47.70 | |||
11 | A | 1508 | 1450 | 14.52 | |||
12 | A | 1498 | 1441 | 5.76 | |||
13 | A | 1495 | 1437 | 0.33 | |||
14 | A | 1487 | 1430 | 4.16 | |||
15 | A | 1480 | 1423 | 0.61 | |||
16 | A | 1421 | 1366 | 23.49 | |||
17 | A | 1403 | 1349 | 5.92 | |||
18 | A | 1395 | 1341 | 14.07 | |||
19 | A | 1382 | 1329 | 2.85 | |||
20 | A | 1362 | 1310 | 5.33 | |||
21 | A | 1319 | 1269 | 0.18 | |||
22 | A | 1242 | 1194 | 12.95 | |||
23 | A | 1194 | 1148 | 0.67 | |||
24 | A | 1157 | 1113 | 1.50 | |||
25 | A | 1115 | 1072 | 2.72 | |||
26 | A | 1079 | 1038 | 129.25 | |||
27 | A | 969 | 931 | 0.10 | |||
28 | A | 946 | 910 | 6.07 | |||
29 | A | 925 | 889 | 0.31 | |||
30 | A | 898 | 863 | 8.44 | |||
31 | A | 819 | 788 | 6.32 | |||
32 | A | 488 | 470 | 5.29 | |||
33 | A | 410 | 394 | 0.98 | |||
34 | A | 349 | 336 | 1.23 | |||
35 | A | 272 | 262 | 58.67 | |||
36 | A | 253 | 244 | 5.19 | |||
37 | A | 232 | 223 | 58.24 | |||
38 | A | 217 | 209 | 1.94 | |||
39 | A | 120 | 116 | 3.20 |
A | B | C |
---|---|---|
0.25265 | 0.11728 | 0.08824 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.449 | 0.005 | -0.343 |
C2 | -0.780 | -0.685 | 0.243 |
C3 | 1.707 | -0.776 | 0.023 |
C4 | 0.547 | 1.459 | 0.106 |
O5 | -2.012 | -0.114 | -0.159 |
H6 | 0.332 | -0.010 | -1.433 |
H7 | 1.652 | -1.809 | -0.326 |
H8 | 2.595 | -0.322 | -0.419 |
H9 | 1.854 | -0.798 | 1.107 |
H10 | -0.329 | 2.037 | -0.196 |
H11 | 0.644 | 1.528 | 1.194 |
H12 | 1.419 | 1.948 | -0.332 |
H13 | -0.813 | -1.723 | -0.097 |
H14 | -0.698 | -0.708 | 1.340 |
H15 | -2.097 | 0.746 | 0.258 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5266 | 1.5251 | 1.5249 | 2.4706 | 1.0956 | 2.1769 | 2.1726 | 2.1731 | 2.1810 | 2.1727 | 2.1720 | 2.1537 | 2.1580 | 2.7184 | C2 | 1.5266 | 2.4977 | 2.5254 | 1.4166 | 2.1213 | 2.7385 | 3.4587 | 2.7739 | 2.7945 | 2.7979 | 3.4789 | 1.0922 | 1.1002 | 1.9452 | C3 | 1.5251 | 2.4977 | 2.5188 | 3.7813 | 2.1435 | 1.0924 | 1.0916 | 1.0939 | 3.4792 | 2.7940 | 2.7622 | 2.6945 | 2.7420 | 4.1031 | C4 | 1.5249 | 2.5254 | 2.5188 | 3.0153 | 2.1385 | 3.4767 | 2.7644 | 2.7933 | 1.0926 | 1.0946 | 1.0918 | 3.4661 | 2.7869 | 2.7422 | O5 | 2.4706 | 1.4166 | 3.7813 | 3.0153 | 2.6696 | 4.0404 | 4.6193 | 4.1248 | 2.7314 | 3.4025 | 4.0066 | 2.0074 | 2.0803 | 0.9595 | H6 | 1.0956 | 2.1213 | 2.1435 | 2.1385 | 2.6696 | 2.4904 | 2.4995 | 3.0636 | 2.4817 | 3.0600 | 2.4958 | 2.4548 | 3.0388 | 3.0542 | H7 | 2.1769 | 2.7385 | 1.0924 | 3.4767 | 4.0404 | 2.4904 | 1.7640 | 1.7654 | 4.3285 | 3.8029 | 3.7648 | 2.4769 | 3.0835 | 4.5740 | H8 | 2.1726 | 3.4587 | 1.0916 | 2.7644 | 4.6193 | 2.4995 | 1.7640 | 1.7623 | 3.7639 | 3.1357 | 2.5583 | 3.6992 | 3.7533 | 4.8593 | H9 | 2.1731 | 2.7739 | 1.0939 | 2.7933 | 4.1248 | 3.0636 | 1.7654 | 1.7623 | 3.8082 | 2.6232 | 3.1311 | 3.0688 | 2.5635 | 4.3256 | H10 | 2.1810 | 2.7945 | 3.4792 | 1.0926 | 2.7314 | 2.4817 | 4.3285 | 3.7639 | 3.8082 | 1.7718 | 1.7555 | 3.7923 | 3.1674 | 2.2353 | H11 | 2.1727 | 2.7979 | 2.7940 | 1.0946 | 3.4025 | 3.0600 | 3.8029 | 3.1357 | 2.6232 | 1.7718 | 1.7633 | 3.7887 | 2.6111 | 2.9993 | H12 | 2.1720 | 3.4789 | 2.7622 | 1.0918 | 4.0066 | 2.4958 | 3.7648 | 2.5583 | 3.1311 | 1.7555 | 1.7633 | 4.3028 | 3.7859 | 3.7619 | H13 | 2.1537 | 1.0922 | 2.6945 | 3.4661 | 2.0074 | 2.4548 | 2.4769 | 3.6992 | 3.0688 | 3.7923 | 3.7887 | 4.3028 | 1.7632 | 2.8052 | H14 | 2.1580 | 1.1002 | 2.7420 | 2.7869 | 2.0803 | 3.0388 | 3.0835 | 3.7533 | 2.5635 | 3.1674 | 2.6111 | 3.7859 | 1.7632 | 2.2898 | H15 | 2.7184 | 1.9452 | 4.1031 | 2.7422 | 0.9595 | 3.0542 | 4.5740 | 4.8593 | 4.3256 | 2.2353 | 2.9993 | 3.7619 | 2.8052 | 2.2898 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.103 | C1 | C2 | H13 | 109.528 | |
C1 | C2 | H14 | 109.403 | C1 | C3 | H7 | 111.478 | |
C1 | C3 | H8 | 111.175 | C1 | C3 | H9 | 111.078 | |
C1 | C4 | H10 | 111.805 | C1 | C4 | H11 | 111.017 | |
C1 | C4 | H12 | 111.129 | C2 | C1 | C3 | 109.863 | |
C2 | C1 | C4 | 111.705 | C2 | C1 | H6 | 106.842 | |
C2 | O5 | H15 | 108.370 | C3 | C1 | C4 | 111.348 | |
C3 | C1 | H6 | 108.648 | C4 | C1 | H6 | 108.272 | |
O5 | C2 | H13 | 105.560 | O5 | C2 | H14 | 110.875 | |
H7 | C3 | H8 | 107.741 | H7 | C3 | H9 | 107.705 | |
H8 | C3 | H9 | 107.480 | H10 | C4 | H11 | 108.211 | |
H10 | C4 | H12 | 106.968 | H11 | C4 | H12 | 107.509 | |
H13 | C2 | H14 | 107.079 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.062 | |||
2 | C | 0.033 | |||
3 | C | -0.284 | |||
4 | C | -0.296 | |||
5 | O | -0.340 | |||
6 | H | 0.086 | |||
7 | H | 0.091 | |||
8 | H | 0.092 | |||
9 | H | 0.083 | |||
10 | H | 0.083 | |||
11 | H | 0.088 | |||
12 | H | 0.095 | |||
13 | H | 0.086 | |||
14 | H | 0.050 | |||
15 | H | 0.194 |
x | y | z | Total | |
---|---|---|---|---|
1.145 | 0.735 | 0.753 | 1.555 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.513 | -0.188 | -0.016 |
y | -0.188 | 8.348 | 0.010 |
z | -0.016 | 0.010 | 7.220 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |