Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.765931 |
Energy at 298.15K | -233.777022 |
HF Energy | -233.765931 |
Nuclear repulsion energy | 184.832333 |
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' | 3826 | 3701 | 29.22 | |||
2 | A' | 3085 | 2984 | 39.56 | |||
3 | A' | 3023 | 2925 | 58.01 | |||
4 | A' | 3019 | 2921 | 21.16 | |||
5 | A' | 3005 | 2907 | 21.63 | |||
6 | A' | 2972 | 2875 | 49.29 | |||
7 | A' | 1525 | 1476 | 3.18 | |||
8 | A' | 1510 | 1461 | 5.84 | |||
9 | A' | 1497 | 1448 | 0.47 | |||
10 | A' | 1490 | 1442 | 0.27 | |||
11 | A' | 1448 | 1400 | 5.83 | |||
12 | A' | 1415 | 1369 | 2.30 | |||
13 | A' | 1391 | 1346 | 2.84 | |||
14 | A' | 1316 | 1274 | 13.09 | |||
15 | A' | 1241 | 1201 | 39.14 | |||
16 | A' | 1113 | 1077 | 0.49 | |||
17 | A' | 1057 | 1023 | 0.51 | |||
18 | A' | 1047 | 1013 | 104.40 | |||
19 | A' | 993 | 961 | 0.52 | |||
20 | A' | 905 | 875 | 13.76 | |||
21 | A' | 438 | 424 | 12.94 | |||
22 | A' | 394 | 381 | 0.12 | |||
23 | A' | 186 | 180 | 2.30 | |||
24 | A" | 3081 | 2981 | 66.94 | |||
25 | A" | 3060 | 2960 | 34.92 | |||
26 | A" | 3024 | 2926 | 3.69 | |||
27 | A" | 2996 | 2898 | 33.55 | |||
28 | A" | 1500 | 1451 | 6.98 | |||
29 | A" | 1328 | 1285 | 0.01 | |||
30 | A" | 1317 | 1274 | 0.77 | |||
31 | A" | 1250 | 1210 | 0.10 | |||
32 | A" | 1186 | 1148 | 1.28 | |||
33 | A" | 957 | 926 | 0.01 | |||
34 | A" | 814 | 788 | 0.65 | |||
35 | A" | 743 | 719 | 2.11 | |||
36 | A" | 256 | 248 | 98.85 | |||
37 | A" | 243 | 235 | 7.72 | |||
38 | A" | 111 | 107 | 1.49 | |||
39 | A" | 106 | 103 | 5.94 |
A | B | C |
---|---|---|
0.62978 | 0.06568 | 0.06221 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.351 | -0.351 | 0.000 |
C2 | 0.000 | 0.341 | 0.000 |
C3 | -1.173 | -0.640 | 0.000 |
C4 | -2.532 | 0.057 | 0.000 |
O5 | 2.371 | 0.651 | 0.000 |
H6 | 1.445 | -0.991 | 0.886 |
H7 | 1.445 | -0.991 | -0.886 |
H8 | -0.058 | 0.992 | 0.876 |
H9 | -0.058 | 0.992 | -0.876 |
H10 | -1.101 | -1.294 | 0.875 |
H11 | -1.101 | -1.294 | -0.875 |
H12 | -3.350 | -0.665 | 0.000 |
H13 | -2.649 | 0.691 | 0.881 |
H14 | -2.649 | 0.691 | -0.881 |
H15 | 3.232 | 0.224 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5176 | 2.5402 | 3.9047 | 1.4295 | 1.0965 | 1.0965 | 2.1342 | 2.1342 | 2.7686 | 2.7686 | 4.7113 | 4.2266 | 4.2266 | 1.9666 | C2 | 1.5176 | 1.5288 | 2.5482 | 2.3912 | 2.1550 | 2.1550 | 1.0933 | 1.0933 | 2.1560 | 2.1560 | 3.4976 | 2.8138 | 2.8138 | 3.2340 | C3 | 2.5402 | 1.5288 | 1.5280 | 3.7715 | 2.7853 | 2.7853 | 2.1621 | 2.1621 | 1.0941 | 1.0941 | 2.1773 | 2.1746 | 2.1746 | 4.4884 | C4 | 3.9047 | 2.5482 | 1.5280 | 4.9392 | 4.2070 | 4.2070 | 2.7868 | 2.7868 | 2.1537 | 2.1537 | 1.0907 | 1.0917 | 1.0917 | 5.7666 | O5 | 1.4295 | 2.3912 | 3.7715 | 4.9392 | 2.0823 | 2.0823 | 2.6044 | 2.6044 | 4.0742 | 4.0742 | 5.8703 | 5.0972 | 5.0972 | 0.9610 | H6 | 1.0965 | 2.1550 | 2.7853 | 4.2070 | 2.0823 | 1.7711 | 2.4874 | 3.0482 | 2.5635 | 3.1096 | 4.8865 | 4.4261 | 4.7655 | 2.3350 | H7 | 1.0965 | 2.1550 | 2.7853 | 4.2070 | 2.0823 | 1.7711 | 3.0482 | 2.4874 | 3.1096 | 2.5635 | 4.8865 | 4.7655 | 4.4261 | 2.3350 | H8 | 2.1342 | 1.0933 | 2.1621 | 2.7868 | 2.6044 | 2.4874 | 3.0482 | 1.7527 | 2.5123 | 3.0622 | 3.7884 | 2.6090 | 3.1455 | 3.4899 | H9 | 2.1342 | 1.0933 | 2.1621 | 2.7868 | 2.6044 | 3.0482 | 2.4874 | 1.7527 | 3.0622 | 2.5123 | 3.7884 | 3.1455 | 2.6090 | 3.4899 | H10 | 2.7686 | 2.1560 | 1.0941 | 2.1537 | 4.0742 | 2.5635 | 3.1096 | 2.5123 | 3.0622 | 1.7490 | 2.4936 | 2.5177 | 3.0691 | 4.6732 | H11 | 2.7686 | 2.1560 | 1.0941 | 2.1537 | 4.0742 | 3.1096 | 2.5635 | 3.0622 | 2.5123 | 1.7490 | 2.4936 | 3.0691 | 2.5177 | 4.6732 | H12 | 4.7113 | 3.4976 | 2.1773 | 1.0907 | 5.8703 | 4.8865 | 4.8865 | 3.7884 | 3.7884 | 2.4936 | 2.4936 | 1.7625 | 1.7625 | 6.6414 | H13 | 4.2266 | 2.8138 | 2.1746 | 1.0917 | 5.0972 | 4.4261 | 4.7655 | 2.6090 | 3.1455 | 2.5177 | 3.0691 | 1.7625 | 1.7613 | 5.9651 | H14 | 4.2266 | 2.8138 | 2.1746 | 1.0917 | 5.0972 | 4.7655 | 4.4261 | 3.1455 | 2.6090 | 3.0691 | 2.5177 | 1.7625 | 1.7613 | 5.9651 | H15 | 1.9666 | 3.2340 | 4.4884 | 5.7666 | 0.9610 | 2.3350 | 2.3350 | 3.4899 | 3.4899 | 4.6732 | 4.6732 | 6.6414 | 5.9651 | 5.9651 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.983 | C1 | C2 | H8 | 108.560 | |
C1 | C2 | H9 | 108.560 | C1 | O5 | H15 | 109.136 | |
C2 | C1 | O5 | 108.423 | C2 | C1 | H6 | 109.998 | |
C2 | C1 | H7 | 109.998 | C2 | C3 | C4 | 112.946 | |
C2 | C3 | H10 | 109.444 | C2 | C3 | H11 | 109.444 | |
C3 | C2 | H8 | 109.975 | C3 | C2 | H9 | 109.975 | |
C3 | C4 | H12 | 111.402 | C3 | C4 | H13 | 111.130 | |
C3 | C4 | H14 | 111.130 | C4 | C3 | H10 | 109.328 | |
C4 | C3 | H11 | 109.328 | O5 | C1 | H6 | 110.351 | |
O5 | C1 | H7 | 110.351 | H6 | C1 | H7 | 107.720 | |
H8 | C2 | H9 | 106.569 | H10 | C3 | H11 | 106.123 | |
H12 | C4 | H13 | 107.727 | H12 | C4 | H14 | 107.727 | |
H13 | C4 | H14 | 107.545 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.161 | |||
2 | C | -0.086 | |||
3 | C | -0.148 | |||
4 | C | -0.753 | |||
5 | O | -0.510 | |||
6 | H | 0.164 | |||
7 | H | 0.164 | |||
8 | H | 0.180 | |||
9 | H | 0.180 | |||
10 | H | 0.162 | |||
11 | H | 0.162 | |||
12 | H | 0.169 | |||
13 | H | 0.190 | |||
14 | H | 0.190 | |||
15 | H | 0.096 |
x | y | z | Total | |
---|---|---|---|---|
0.095 | -1.554 | 0.000 | 1.556 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.266 | 0.095 | 0.000 |
y | 0.095 | 8.229 | 0.000 |
z | 0.000 | 0.000 | 7.592 |
<r2> | 187.950 |
---|---|
(<r2>)1/2 | 13.709 |