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 | -233.632199 |
Energy at 298.15K | -233.643375 |
Nuclear repulsion energy | 193.075930 |
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 | 3903 | 3715 | 25.09 | |||
2 | A | 3145 | 2994 | 35.69 | |||
3 | A | 3140 | 2989 | 27.31 | |||
4 | A | 3134 | 2983 | 53.89 | |||
5 | A | 3127 | 2976 | 23.69 | |||
6 | A | 3122 | 2972 | 23.07 | |||
7 | A | 3064 | 2916 | 27.28 | |||
8 | A | 3056 | 2909 | 19.78 | |||
9 | A | 3050 | 2903 | 31.77 | |||
10 | A | 3008 | 2863 | 51.12 | |||
11 | A | 1523 | 1450 | 18.53 | |||
12 | A | 1513 | 1440 | 7.96 | |||
13 | A | 1509 | 1436 | 0.51 | |||
14 | A | 1501 | 1429 | 5.23 | |||
15 | A | 1493 | 1421 | 1.06 | |||
16 | A | 1435 | 1366 | 26.60 | |||
17 | A | 1418 | 1350 | 2.88 | |||
18 | A | 1411 | 1343 | 19.19 | |||
19 | A | 1389 | 1322 | 2.15 | |||
20 | A | 1365 | 1299 | 4.32 | |||
21 | A | 1327 | 1263 | 0.39 | |||
22 | A | 1245 | 1185 | 12.67 | |||
23 | A | 1203 | 1145 | 0.45 | |||
24 | A | 1166 | 1110 | 0.88 | |||
25 | A | 1121 | 1067 | 0.07 | |||
26 | A | 1099 | 1046 | 144.16 | |||
27 | A | 976 | 929 | 0.10 | |||
28 | A | 957 | 910 | 5.78 | |||
29 | A | 932 | 887 | 0.62 | |||
30 | A | 905 | 861 | 8.58 | |||
31 | A | 827 | 787 | 7.24 | |||
32 | A | 493 | 469 | 5.66 | |||
33 | A | 418 | 398 | 1.50 | |||
34 | A | 356 | 339 | 2.40 | |||
35 | A | 283 | 269 | 107.53 | |||
36 | A | 257 | 245 | 7.57 | |||
37 | A | 243 | 231 | 32.52 | |||
38 | A | 220 | 210 | 1.33 | |||
39 | A | 118 | 112 | 3.72 |
A | B | C |
---|---|---|
0.25191 | 0.11704 | 0.08804 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.448 | 0.005 | -0.346 |
C2 | -0.783 | -0.685 | 0.243 |
C3 | 1.705 | -0.780 | 0.024 |
C4 | 0.553 | 1.460 | 0.107 |
O5 | -2.014 | -0.111 | -0.156 |
H6 | 0.331 | -0.010 | -1.437 |
H7 | 1.648 | -1.816 | -0.322 |
H8 | 2.596 | -0.329 | -0.423 |
H9 | 1.855 | -0.798 | 1.109 |
H10 | -0.312 | 2.051 | -0.208 |
H11 | 0.636 | 1.526 | 1.199 |
H12 | 1.438 | 1.940 | -0.320 |
H13 | -0.822 | -1.723 | -0.099 |
H14 | -0.701 | -0.707 | 1.342 |
H15 | -2.095 | 0.760 | 0.242 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5286 | 1.5277 | 1.5276 | 2.4718 | 1.0977 | 2.1814 | 2.1753 | 2.1770 | 2.1874 | 2.1762 | 2.1744 | 2.1581 | 2.1616 | 2.7170 | C2 | 1.5286 | 2.4997 | 2.5307 | 1.4162 | 2.1260 | 2.7403 | 3.4621 | 2.7782 | 2.8133 | 2.7960 | 3.4846 | 1.0934 | 1.1017 | 1.9521 | C3 | 1.5277 | 2.4997 | 2.5199 | 3.7836 | 2.1483 | 1.0943 | 1.0935 | 1.0959 | 3.4841 | 2.8007 | 2.7543 | 2.7006 | 2.7449 | 4.1065 | C4 | 1.5276 | 2.5307 | 2.5199 | 3.0213 | 2.1431 | 3.4809 | 2.7662 | 2.7916 | 1.0945 | 1.0966 | 1.0937 | 3.4733 | 2.7912 | 2.7428 | O5 | 2.4718 | 1.4162 | 3.7836 | 3.0213 | 2.6741 | 4.0435 | 4.6229 | 4.1279 | 2.7525 | 3.3970 | 4.0192 | 2.0057 | 2.0790 | 0.9609 | H6 | 1.0977 | 2.1260 | 2.1483 | 2.1431 | 2.6741 | 2.4984 | 2.5017 | 3.0699 | 2.4843 | 3.0658 | 2.5053 | 2.4605 | 3.0450 | 3.0493 | H7 | 2.1814 | 2.7403 | 1.0943 | 3.4809 | 4.0435 | 2.4984 | 1.7668 | 1.7689 | 4.3376 | 3.8096 | 3.7623 | 2.4821 | 3.0853 | 4.5792 | H8 | 2.1753 | 3.4621 | 1.0935 | 2.7662 | 4.6229 | 2.5017 | 1.7668 | 1.7655 | 3.7637 | 3.1485 | 2.5489 | 3.7055 | 3.7586 | 4.8614 | H9 | 2.1770 | 2.7782 | 1.0959 | 2.7916 | 4.1279 | 3.0699 | 1.7689 | 1.7655 | 3.8138 | 2.6258 | 3.1158 | 3.0791 | 2.5679 | 4.3334 | H10 | 2.1874 | 2.8133 | 3.4841 | 1.0945 | 2.7525 | 2.4843 | 4.3376 | 3.7637 | 3.8138 | 1.7756 | 1.7574 | 3.8101 | 3.1875 | 2.2475 | H11 | 2.1762 | 2.7960 | 2.8007 | 1.0966 | 3.3970 | 3.0658 | 3.8096 | 3.1485 | 2.6258 | 1.7756 | 1.7663 | 3.7906 | 2.6068 | 2.9937 | H12 | 2.1744 | 3.4846 | 2.7543 | 1.0937 | 4.0192 | 2.5053 | 3.7623 | 2.5489 | 3.1158 | 1.7574 | 1.7663 | 4.3099 | 3.7871 | 3.7677 | H13 | 2.1581 | 1.0934 | 2.7006 | 3.4733 | 2.0057 | 2.4605 | 2.4821 | 3.7055 | 3.0791 | 3.8101 | 3.7906 | 4.3099 | 1.7674 | 2.8109 | H14 | 2.1616 | 1.1017 | 2.7449 | 2.7912 | 2.0790 | 3.0450 | 3.0853 | 3.7586 | 2.5679 | 3.1875 | 2.6068 | 3.7871 | 1.7674 | 2.3028 | H15 | 2.7170 | 1.9521 | 4.1065 | 2.7428 | 0.9609 | 3.0493 | 4.5792 | 4.8614 | 4.3334 | 2.2475 | 2.9937 | 3.7677 | 2.8109 | 2.3028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.097 | C1 | C2 | H13 | 109.669 | |
C1 | C2 | H14 | 109.460 | C1 | C3 | H7 | 111.531 | |
C1 | C3 | H8 | 111.091 | C1 | C3 | H9 | 111.084 | |
C1 | C4 | H10 | 112.015 | C1 | C4 | H11 | 110.988 | |
C1 | C4 | H12 | 111.016 | C2 | C1 | C3 | 109.752 | |
C2 | C1 | C4 | 111.804 | C2 | C1 | H6 | 106.952 | |
C2 | O5 | H15 | 108.902 | C3 | C1 | C4 | 111.134 | |
C3 | C1 | H6 | 108.721 | C4 | C1 | H6 | 108.331 | |
O5 | C2 | H13 | 105.383 | O5 | C2 | H14 | 110.700 | |
H7 | C3 | H8 | 107.717 | H7 | C3 | H9 | 107.740 | |
H8 | C3 | H9 | 107.495 | H10 | C4 | H11 | 108.260 | |
H10 | C4 | H12 | 106.862 | H11 | C4 | H12 | 107.491 | |
H13 | C2 | H14 | 107.249 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.179 | |||
2 | C | -0.223 | |||
3 | C | -0.630 | |||
4 | C | -0.626 | |||
5 | O | -0.503 | |||
6 | H | 0.174 | |||
7 | H | 0.165 | |||
8 | H | 0.168 | |||
9 | H | 0.164 | |||
10 | H | 0.155 | |||
11 | H | 0.166 | |||
12 | H | 0.172 | |||
13 | H | 0.157 | |||
14 | H | 0.138 | |||
15 | H | 0.344 |
x | y | z | Total | |
---|---|---|---|---|
1.416 | 0.819 | 0.849 | 1.843 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.304 | -0.160 | 0.026 |
y | -0.160 | 8.068 | -0.042 |
z | 0.026 | -0.042 | 7.124 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |