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 | -233.719896 |
Energy at 298.15K | -233.731120 |
Nuclear repulsion energy | 192.539878 |
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 | 3796 | 3668 | 9.93 | |||
2 | A | 3092 | 2987 | 65.51 | |||
3 | A | 3089 | 2985 | 37.81 | |||
4 | A | 3086 | 2982 | 73.29 | |||
5 | A | 3078 | 2974 | 34.82 | |||
6 | A | 3075 | 2972 | 10.55 | |||
7 | A | 3025 | 2923 | 43.31 | |||
8 | A | 3019 | 2917 | 16.24 | |||
9 | A | 3014 | 2913 | 22.28 | |||
10 | A | 2968 | 2868 | 54.27 | |||
11 | A | 1537 | 1485 | 15.67 | |||
12 | A | 1523 | 1472 | 6.68 | |||
13 | A | 1517 | 1466 | 1.39 | |||
14 | A | 1512 | 1461 | 3.91 | |||
15 | A | 1505 | 1454 | 1.20 | |||
16 | A | 1442 | 1393 | 22.09 | |||
17 | A | 1424 | 1376 | 12.05 | |||
18 | A | 1417 | 1369 | 15.39 | |||
19 | A | 1400 | 1352 | 2.12 | |||
20 | A | 1379 | 1333 | 5.91 | |||
21 | A | 1334 | 1289 | 0.18 | |||
22 | A | 1255 | 1213 | 17.80 | |||
23 | A | 1200 | 1159 | 1.41 | |||
24 | A | 1159 | 1120 | 4.99 | |||
25 | A | 1118 | 1081 | 13.74 | |||
26 | A | 1066 | 1030 | 115.25 | |||
27 | A | 972 | 939 | 0.54 | |||
28 | A | 948 | 916 | 7.36 | |||
29 | A | 935 | 904 | 0.18 | |||
30 | A | 906 | 875 | 7.38 | |||
31 | A | 813 | 786 | 6.68 | |||
32 | A | 489 | 472 | 7.69 | |||
33 | A | 424 | 410 | 2.06 | |||
34 | A | 360 | 348 | 14.77 | |||
35 | A | 313 | 302 | 112.29 | |||
36 | A | 263 | 254 | 3.98 | |||
37 | A | 245 | 236 | 21.34 | |||
38 | A | 220 | 213 | 0.85 | |||
39 | A | 119 | 115 | 3.75 |
A | B | C |
---|---|---|
0.25092 | 0.11638 | 0.08750 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.454 | 0.004 | -0.345 |
C2 | -0.778 | -0.705 | 0.232 |
C3 | 1.728 | -0.762 | 0.031 |
C4 | 0.526 | 1.468 | 0.104 |
O5 | -2.014 | -0.115 | -0.157 |
H6 | 0.345 | -0.012 | -1.437 |
H7 | 1.687 | -1.801 | -0.308 |
H8 | 2.613 | -0.303 | -0.417 |
H9 | 1.880 | -0.774 | 1.116 |
H10 | -0.347 | 2.035 | -0.229 |
H11 | 0.589 | 1.546 | 1.196 |
H12 | 1.406 | 1.968 | -0.310 |
H13 | -0.821 | -1.733 | -0.137 |
H14 | -0.697 | -0.755 | 1.329 |
H15 | -2.120 | 0.715 | 0.320 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5343 | 1.5328 | 1.5327 | 2.4786 | 1.0974 | 2.1862 | 2.1820 | 2.1846 | 2.1871 | 2.1844 | 2.1824 | 2.1646 | 2.1688 | 2.7522 | C2 | 1.5343 | 2.5146 | 2.5374 | 1.4239 | 2.1276 | 2.7516 | 3.4763 | 2.8021 | 2.8121 | 2.8050 | 3.4939 | 1.0929 | 1.1015 | 1.9557 | C3 | 1.5328 | 2.5146 | 2.5335 | 3.8023 | 2.1512 | 1.0943 | 1.0934 | 1.0956 | 3.4925 | 2.8248 | 2.7692 | 2.7325 | 2.7503 | 4.1314 | C4 | 1.5327 | 2.5374 | 2.5335 | 3.0044 | 2.1441 | 3.4932 | 2.7865 | 2.8074 | 1.0937 | 1.0966 | 1.0934 | 3.4808 | 2.8173 | 2.7595 | O5 | 2.4786 | 1.4239 | 3.8023 | 3.0044 | 2.6866 | 4.0705 | 4.6389 | 4.1496 | 2.7215 | 3.3714 | 4.0072 | 2.0110 | 2.0863 | 0.9629 | H6 | 1.0974 | 2.1276 | 2.1512 | 2.1441 | 2.6866 | 2.5047 | 2.5035 | 3.0746 | 2.4766 | 3.0693 | 2.5127 | 2.4514 | 3.0477 | 3.1136 | H7 | 2.1862 | 2.7516 | 1.0943 | 3.4932 | 4.0705 | 2.5047 | 1.7642 | 1.7668 | 4.3434 | 3.8306 | 3.7791 | 2.5147 | 3.0758 | 4.6065 | H8 | 2.1820 | 3.4763 | 1.0934 | 2.7865 | 4.6389 | 2.5035 | 1.7642 | 1.7640 | 3.7778 | 3.1815 | 2.5742 | 3.7302 | 3.7700 | 4.8974 | H9 | 2.1846 | 2.8021 | 1.0956 | 2.8074 | 4.1496 | 3.0746 | 1.7668 | 1.7640 | 3.8291 | 2.6563 | 3.1266 | 3.1278 | 2.5857 | 4.3414 | H10 | 2.1871 | 2.8121 | 3.4925 | 1.0937 | 2.7215 | 2.4766 | 4.3434 | 3.7778 | 3.8291 | 1.7736 | 1.7567 | 3.7990 | 3.2147 | 2.2772 | H11 | 2.1844 | 2.8050 | 2.8248 | 1.0966 | 3.3714 | 3.0693 | 3.8306 | 3.1815 | 2.6563 | 1.7736 | 1.7645 | 3.8103 | 2.6396 | 2.9658 | H12 | 2.1824 | 3.4939 | 2.7692 | 1.0934 | 4.0072 | 2.5127 | 3.7791 | 2.5742 | 3.1266 | 1.7567 | 1.7645 | 4.3222 | 3.8108 | 3.7944 | H13 | 2.1646 | 1.0929 | 2.7325 | 3.4808 | 2.0110 | 2.4514 | 2.5147 | 3.7302 | 3.1278 | 3.7990 | 3.8103 | 4.3222 | 1.7668 | 2.8089 | H14 | 2.1688 | 1.1015 | 2.7503 | 2.8173 | 2.0863 | 3.0477 | 3.0758 | 3.7700 | 2.5857 | 3.2147 | 2.6396 | 3.8108 | 1.7668 | 2.2810 | H15 | 2.7522 | 1.9557 | 4.1314 | 2.7595 | 0.9629 | 3.1136 | 4.6065 | 4.8974 | 4.3414 | 2.2772 | 2.9658 | 3.7944 | 2.8089 | 2.2810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.778 | C1 | C2 | H13 | 109.814 | |
C1 | C2 | H14 | 109.646 | C1 | C3 | H7 | 111.559 | |
C1 | C3 | H8 | 111.277 | C1 | C3 | H9 | 111.347 | |
C1 | C4 | H10 | 111.666 | C1 | C4 | H11 | 111.277 | |
C1 | C4 | H12 | 111.313 | C2 | C1 | C3 | 110.139 | |
C2 | C1 | C4 | 111.649 | C2 | C1 | H6 | 106.707 | |
C2 | O5 | H15 | 108.500 | C3 | C1 | C4 | 111.471 | |
C3 | C1 | H6 | 108.619 | C4 | C1 | H6 | 108.072 | |
O5 | C2 | H13 | 105.317 | O5 | C2 | H14 | 110.759 | |
H7 | C3 | H8 | 107.495 | H7 | C3 | H9 | 107.565 | |
H8 | C3 | H9 | 107.382 | H10 | C4 | H11 | 108.134 | |
H10 | C4 | H12 | 106.870 | H11 | C4 | H12 | 107.359 | |
H13 | C2 | H14 | 107.253 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.217 | |||
2 | C | -0.173 | |||
3 | C | -0.614 | |||
4 | C | -0.637 | |||
5 | O | -0.553 | |||
6 | H | 0.201 | |||
7 | H | 0.209 | |||
8 | H | 0.211 | |||
9 | H | 0.199 | |||
10 | H | 0.200 | |||
11 | H | 0.198 | |||
12 | H | 0.215 | |||
13 | H | 0.207 | |||
14 | H | 0.175 | |||
15 | H | 0.379 |
x | y | z | Total | |
---|---|---|---|---|
1.138 | 0.754 | 0.931 | 1.653 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.871 | -0.220 | -0.031 |
y | -0.220 | 7.818 | 0.039 |
z | -0.031 | 0.039 | 6.811 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |