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 | -271.565252 |
Energy at 298.15K | -271.576033 |
HF Energy | -271.565252 |
Nuclear repulsion energy | 231.840974 |
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' | 3117 | 2996 | 33.08 | |||
2 | A' | 3052 | 2934 | 32.62 | |||
3 | A' | 3040 | 2922 | 22.22 | |||
4 | A' | 3025 | 2907 | 24.60 | |||
5 | A' | 3014 | 2897 | 19.90 | |||
6 | A' | 2881 | 2769 | 152.88 | |||
7 | A' | 1841 | 1769 | 162.27 | |||
8 | A' | 1504 | 1445 | 10.05 | |||
9 | A' | 1489 | 1431 | 0.73 | |||
10 | A' | 1480 | 1423 | 0.97 | |||
11 | A' | 1442 | 1386 | 12.76 | |||
12 | A' | 1416 | 1361 | 12.50 | |||
13 | A' | 1409 | 1354 | 5.35 | |||
14 | A' | 1406 | 1352 | 6.89 | |||
15 | A' | 1369 | 1316 | 15.02 | |||
16 | A' | 1280 | 1230 | 5.64 | |||
17 | A' | 1145 | 1101 | 10.55 | |||
18 | A' | 1089 | 1047 | 0.31 | |||
19 | A' | 1053 | 1012 | 1.57 | |||
20 | A' | 928 | 892 | 1.66 | |||
21 | A' | 902 | 867 | 13.87 | |||
22 | A' | 698 | 671 | 14.01 | |||
23 | A' | 396 | 380 | 1.86 | |||
24 | A' | 289 | 278 | 4.21 | |||
25 | A' | 135 | 129 | 5.19 | |||
26 | A" | 3111 | 2990 | 54.87 | |||
27 | A" | 3092 | 2972 | 18.47 | |||
28 | A" | 3052 | 2934 | 5.24 | |||
29 | A" | 3039 | 2920 | 7.45 | |||
30 | A" | 1491 | 1433 | 8.04 | |||
31 | A" | 1329 | 1277 | 0.20 | |||
32 | A" | 1308 | 1257 | 0.08 | |||
33 | A" | 1236 | 1187 | 0.01 | |||
34 | A" | 1160 | 1115 | 0.24 | |||
35 | A" | 979 | 941 | 0.64 | |||
36 | A" | 855 | 822 | 0.14 | |||
37 | A" | 743 | 714 | 2.50 | |||
38 | A" | 663 | 637 | 3.71 | |||
39 | A" | 234 | 225 | 0.00 | |||
40 | A" | 187 | 180 | 1.27 | |||
41 | A" | 112 | 107 | 1.12 | |||
42 | A" | 67 | 65 | 2.04 |
A | B | C |
---|---|---|
0.35171 | 0.04909 | 0.04447 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.842 | -2.044 | 0.000 |
C2 | -0.347 | -1.126 | 0.000 |
C3 | 0.000 | 0.351 | 0.000 |
C4 | -1.233 | 1.243 | 0.000 |
C5 | -0.883 | 2.724 | 0.000 |
O6 | 1.986 | -1.683 | 0.000 |
H7 | 0.590 | -3.126 | 0.000 |
H8 | -0.960 | -1.393 | 0.870 |
H9 | -0.960 | -1.393 | -0.870 |
H10 | 0.620 | 0.574 | -0.872 |
H11 | 0.620 | 0.574 | 0.872 |
H12 | -1.848 | 1.013 | 0.876 |
H13 | -1.848 | 1.013 | -0.876 |
H14 | -1.781 | 3.344 | 0.000 |
H15 | -0.295 | 2.987 | -0.881 |
H16 | -0.295 | 2.987 | 0.881 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5020 | 2.5385 | 3.8867 | 5.0699 | 1.1990 | 1.1117 | 2.1041 | 2.1041 | 2.7679 | 2.7679 | 4.1645 | 4.1645 | 5.9923 | 5.2323 | 5.2323 | C2 | 1.5020 | 1.5176 | 2.5293 | 3.8869 | 2.3985 | 2.2088 | 1.0973 | 1.0973 | 2.1414 | 2.1414 | 2.7556 | 2.7556 | 4.6945 | 4.2069 | 4.2069 | C3 | 2.5385 | 1.5176 | 1.5215 | 2.5316 | 2.8428 | 3.5272 | 2.1731 | 2.1731 | 1.0929 | 1.0929 | 2.1491 | 2.1491 | 3.4828 | 2.7949 | 2.7949 | C4 | 3.8867 | 2.5293 | 1.5215 | 1.5211 | 4.3498 | 4.7343 | 2.7897 | 2.7897 | 2.1540 | 2.1540 | 1.0947 | 1.0947 | 2.1713 | 2.1674 | 2.1674 | C5 | 5.0699 | 3.8869 | 2.5316 | 1.5211 | 5.2585 | 6.0327 | 4.2086 | 4.2086 | 2.7644 | 2.7644 | 2.1503 | 2.1503 | 1.0912 | 1.0921 | 1.0921 | O6 | 1.1990 | 2.3985 | 2.8428 | 4.3498 | 5.2585 | 2.0076 | 3.0852 | 3.0852 | 2.7787 | 2.7787 | 4.7677 | 4.7677 | 6.2819 | 5.2716 | 5.2716 | H7 | 1.1117 | 2.2088 | 3.5272 | 4.7343 | 6.0327 | 2.0076 | 2.4825 | 2.4825 | 3.8017 | 3.8017 | 4.8828 | 4.8828 | 6.8911 | 6.2397 | 6.2397 | H8 | 2.1041 | 1.0973 | 2.1731 | 2.7897 | 4.2086 | 3.0852 | 2.4825 | 1.7401 | 3.0661 | 2.5230 | 2.5647 | 3.1025 | 4.8861 | 4.7643 | 4.4307 | H9 | 2.1041 | 1.0973 | 2.1731 | 2.7897 | 4.2086 | 3.0852 | 2.4825 | 1.7401 | 2.5230 | 3.0661 | 3.1025 | 2.5647 | 4.8861 | 4.4307 | 4.7643 | H10 | 2.7679 | 2.1414 | 1.0929 | 2.1540 | 2.7644 | 2.7787 | 3.8017 | 3.0661 | 2.5230 | 1.7445 | 3.0556 | 2.5062 | 3.7681 | 2.5807 | 3.1201 | H11 | 2.7679 | 2.1414 | 1.0929 | 2.1540 | 2.7644 | 2.7787 | 3.8017 | 2.5230 | 3.0661 | 1.7445 | 2.5062 | 3.0556 | 3.7681 | 3.1201 | 2.5807 | H12 | 4.1645 | 2.7556 | 2.1491 | 1.0947 | 2.1503 | 4.7677 | 4.8828 | 2.5647 | 3.1025 | 3.0556 | 2.5062 | 1.7514 | 2.4911 | 3.0654 | 2.5118 | H13 | 4.1645 | 2.7556 | 2.1491 | 1.0947 | 2.1503 | 4.7677 | 4.8828 | 3.1025 | 2.5647 | 2.5062 | 3.0556 | 1.7514 | 2.4911 | 2.5118 | 3.0654 | H14 | 5.9923 | 4.6945 | 3.4828 | 2.1713 | 1.0912 | 6.2819 | 6.8911 | 4.8861 | 4.8861 | 3.7681 | 3.7681 | 2.4911 | 2.4911 | 1.7645 | 1.7645 | H15 | 5.2323 | 4.2069 | 2.7949 | 2.1674 | 1.0921 | 5.2716 | 6.2397 | 4.7643 | 4.4307 | 2.5807 | 3.1201 | 3.0654 | 2.5118 | 1.7645 | 1.7628 | H16 | 5.2323 | 4.2069 | 2.7949 | 2.1674 | 1.0921 | 5.2716 | 6.2397 | 4.4307 | 4.7643 | 3.1201 | 2.5807 | 2.5118 | 3.0654 | 1.7645 | 1.7628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 114.422 | C1 | C2 | H8 | 107.066 | |
C1 | C2 | H9 | 107.066 | C2 | C1 | O6 | 124.862 | |
C2 | C1 | H7 | 114.540 | C2 | C3 | C4 | 112.664 | |
C2 | C3 | H10 | 109.152 | C2 | C3 | H11 | 109.152 | |
C3 | C2 | H8 | 111.401 | C3 | C2 | H9 | 111.401 | |
C3 | C4 | C5 | 112.620 | C3 | C4 | H12 | 109.383 | |
C3 | C4 | H13 | 109.383 | C4 | C3 | H10 | 109.873 | |
C4 | C3 | H11 | 109.873 | C4 | C5 | H14 | 111.372 | |
C4 | C5 | H15 | 111.008 | C4 | C5 | H16 | 111.008 | |
C5 | C4 | H12 | 109.499 | C5 | C4 | H13 | 109.499 | |
O6 | C1 | H7 | 120.597 | H8 | C2 | H9 | 104.918 | |
H10 | C3 | H11 | 105.898 | H12 | C4 | H13 | 106.255 | |
H14 | C5 | H15 | 107.835 | H14 | C5 | H16 | 107.835 | |
H15 | C5 | H16 | 107.619 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.112 | |||
2 | C | -0.171 | |||
3 | C | -0.148 | |||
4 | C | -0.160 | |||
5 | C | -0.298 | |||
6 | O | -0.250 | |||
7 | H | 0.061 | |||
8 | H | 0.101 | |||
9 | H | 0.101 | |||
10 | H | 0.098 | |||
11 | H | 0.098 | |||
12 | H | 0.084 | |||
13 | H | 0.084 | |||
14 | H | 0.100 | |||
15 | H | 0.094 | |||
16 | H | 0.094 |
x | y | z | Total | |
---|---|---|---|---|
-2.655 | -0.056 | 0.000 | 2.656 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.586 | -0.539 | 0.000 |
y | -0.539 | 10.907 | 0.000 |
z | 0.000 | 0.000 | 7.565 |
<r2> | 250.055 |
---|---|
(<r2>)1/2 | 15.813 |