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 | -233.622501 |
Energy at 298.15K | -233.633745 |
Nuclear repulsion energy | 193.350822 |
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 | 3901 | 3712 | 17.48 | |||
2 | A | 3150 | 2998 | 38.48 | |||
3 | A | 3147 | 2994 | 17.84 | |||
4 | A | 3139 | 2986 | 54.61 | |||
5 | A | 3133 | 2981 | 20.20 | |||
6 | A | 3114 | 2963 | 31.49 | |||
7 | A | 3068 | 2919 | 25.23 | |||
8 | A | 3061 | 2912 | 15.34 | |||
9 | A | 3055 | 2906 | 26.18 | |||
10 | A | 2998 | 2853 | 54.55 | |||
11 | A | 1533 | 1458 | 13.00 | |||
12 | A | 1522 | 1448 | 5.25 | |||
13 | A | 1517 | 1444 | 0.27 | |||
14 | A | 1510 | 1436 | 5.14 | |||
15 | A | 1503 | 1430 | 0.58 | |||
16 | A | 1441 | 1371 | 23.57 | |||
17 | A | 1425 | 1356 | 2.88 | |||
18 | A | 1418 | 1350 | 22.30 | |||
19 | A | 1404 | 1336 | 4.42 | |||
20 | A | 1377 | 1310 | 3.77 | |||
21 | A | 1333 | 1268 | 0.98 | |||
22 | A | 1257 | 1196 | 13.20 | |||
23 | A | 1208 | 1150 | 0.78 | |||
24 | A | 1172 | 1115 | 0.81 | |||
25 | A | 1133 | 1078 | 2.21 | |||
26 | A | 1108 | 1055 | 132.07 | |||
27 | A | 980 | 932 | 0.14 | |||
28 | A | 960 | 913 | 5.47 | |||
29 | A | 934 | 889 | 0.78 | |||
30 | A | 907 | 863 | 9.43 | |||
31 | A | 829 | 789 | 6.90 | |||
32 | A | 495 | 471 | 7.18 | |||
33 | A | 419 | 399 | 2.53 | |||
34 | A | 358 | 341 | 14.02 | |||
35 | A | 312 | 297 | 97.02 | |||
36 | A | 262 | 249 | 3.06 | |||
37 | A | 248 | 236 | 28.56 | |||
38 | A | 224 | 213 | 0.79 | |||
39 | A | 122 | 116 | 3.70 |
A | B | C |
---|---|---|
0.25280 | 0.11764 | 0.08842 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.451 | 0.005 | -0.347 |
C2 | -0.777 | -0.700 | 0.229 |
C3 | 1.717 | -0.759 | 0.031 |
C4 | 0.524 | 1.461 | 0.104 |
O5 | -2.004 | -0.115 | -0.153 |
H6 | 0.343 | -0.010 | -1.439 |
H7 | 1.678 | -1.797 | -0.313 |
H8 | 2.605 | -0.296 | -0.408 |
H9 | 1.858 | -0.775 | 1.118 |
H10 | -0.358 | 2.024 | -0.215 |
H11 | 0.601 | 1.532 | 1.196 |
H12 | 1.397 | 1.964 | -0.320 |
H13 | -0.812 | -1.731 | -0.136 |
H14 | -0.684 | -0.753 | 1.327 |
H15 | -2.084 | 0.725 | 0.308 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5292 | 1.5262 | 1.5265 | 2.4659 | 1.0974 | 2.1795 | 2.1753 | 2.1751 | 2.1799 | 2.1763 | 2.1755 | 2.1570 | 2.1597 | 2.7157 | C2 | 1.5292 | 2.5029 | 2.5256 | 1.4124 | 2.1250 | 2.7427 | 3.4651 | 2.7816 | 2.7924 | 2.7958 | 3.4821 | 1.0941 | 1.1026 | 1.9351 | C3 | 1.5262 | 2.5029 | 2.5217 | 3.7813 | 2.1474 | 1.0940 | 1.0931 | 1.0955 | 3.4807 | 2.8022 | 2.7642 | 2.7146 | 2.7283 | 4.0899 | C4 | 1.5265 | 2.5256 | 2.5217 | 2.9896 | 2.1397 | 3.4813 | 2.7717 | 2.7938 | 1.0939 | 1.0963 | 1.0932 | 3.4685 | 2.8022 | 2.7171 | O5 | 2.4659 | 1.4124 | 3.7813 | 2.9896 | 2.6787 | 4.0511 | 4.6195 | 4.1188 | 2.6997 | 3.3639 | 3.9890 | 2.0087 | 2.0832 | 0.9607 | H6 | 1.0974 | 2.1250 | 2.1474 | 2.1397 | 2.6787 | 2.4982 | 2.5020 | 3.0685 | 2.4755 | 3.0637 | 2.5016 | 2.4483 | 3.0425 | 3.0795 | H7 | 2.1795 | 2.7427 | 1.0940 | 3.4813 | 4.0511 | 2.4982 | 1.7663 | 1.7676 | 4.3306 | 3.8103 | 3.7711 | 2.4967 | 3.0589 | 4.5709 | H8 | 2.1753 | 3.4651 | 1.0931 | 2.7717 | 4.6195 | 2.5020 | 1.7663 | 1.7648 | 3.7684 | 3.1514 | 2.5644 | 3.7156 | 3.7461 | 4.8517 | H9 | 2.1751 | 2.7816 | 1.0955 | 2.7938 | 4.1188 | 3.0685 | 1.7676 | 1.7648 | 3.8107 | 2.6283 | 3.1272 | 3.1005 | 2.5503 | 4.2942 | H10 | 2.1799 | 2.7924 | 3.4807 | 1.0939 | 2.6997 | 2.4755 | 4.3306 | 3.7684 | 3.8107 | 1.7755 | 1.7587 | 3.7836 | 3.1931 | 2.2231 | H11 | 2.1763 | 2.7958 | 2.8022 | 1.0963 | 3.3639 | 3.0637 | 3.8103 | 3.1514 | 2.6283 | 1.7755 | 1.7654 | 3.7971 | 2.6244 | 2.9407 | H12 | 2.1755 | 3.4821 | 2.7642 | 1.0932 | 3.9890 | 2.5016 | 3.7711 | 2.5644 | 3.1272 | 1.7587 | 1.7654 | 4.3085 | 3.7973 | 3.7475 | H13 | 2.1570 | 1.0941 | 2.7146 | 3.4685 | 2.0087 | 2.4483 | 2.4967 | 3.7156 | 3.1005 | 3.7836 | 3.7971 | 4.3085 | 1.7646 | 2.8010 | H14 | 2.1597 | 1.1026 | 2.7283 | 2.8022 | 2.0832 | 3.0425 | 3.0589 | 3.7461 | 2.5503 | 3.1931 | 2.6244 | 3.7973 | 1.7646 | 2.2760 | H15 | 2.7157 | 1.9351 | 4.0899 | 2.7171 | 0.9607 | 3.0795 | 4.5709 | 4.8517 | 4.2942 | 2.2231 | 2.9407 | 3.7475 | 2.8010 | 2.2760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.865 | C1 | C2 | H13 | 109.502 | |
C1 | C2 | H14 | 109.215 | C1 | C3 | H7 | 111.500 | |
C1 | C3 | H8 | 111.220 | C1 | C3 | H9 | 111.063 | |
C1 | C4 | H10 | 111.516 | C1 | C4 | H11 | 111.084 | |
C1 | C4 | H12 | 111.216 | C2 | C1 | C3 | 110.009 | |
C2 | C1 | C4 | 111.490 | C2 | C1 | H6 | 106.854 | |
C2 | O5 | H15 | 107.736 | C3 | C1 | C4 | 111.397 | |
C3 | C1 | H6 | 108.772 | C4 | C1 | H6 | 108.159 | |
O5 | C2 | H13 | 105.831 | O5 | C2 | H14 | 111.257 | |
H7 | C3 | H8 | 107.720 | H7 | C3 | H9 | 107.666 | |
H8 | C3 | H9 | 107.483 | H10 | C4 | H11 | 108.310 | |
H10 | C4 | H12 | 107.051 | H11 | C4 | H12 | 107.472 | |
H13 | C2 | H14 | 106.887 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.137 | |||
2 | C | 0.023 | |||
3 | C | -0.392 | |||
4 | C | -0.401 | |||
5 | O | -0.557 | |||
6 | H | 0.137 | |||
7 | H | 0.131 | |||
8 | H | 0.133 | |||
9 | H | 0.127 | |||
10 | H | 0.123 | |||
11 | H | 0.125 | |||
12 | H | 0.137 | |||
13 | H | 0.131 | |||
14 | H | 0.100 | |||
15 | H | 0.320 |
x | y | z | Total | |
---|---|---|---|---|
1.147 | 0.762 | 0.874 | 1.631 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.360 | -0.186 | -0.006 |
y | -0.186 | 7.285 | 0.069 |
z | -0.006 | 0.069 | 6.367 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |