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 | -43.362934 |
Energy at 298.15K | -43.374302 |
HF Energy | -43.362934 |
Nuclear repulsion energy | 107.206092 |
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' | 4079 | 3676 | 21.68 | |||
2 | A' | 3277 | 2954 | 113.28 | |||
3 | A' | 3233 | 2915 | 47.57 | |||
4 | A' | 3211 | 2894 | 143.03 | |||
5 | A' | 3202 | 2887 | 26.64 | |||
6 | A' | 3191 | 2876 | 61.80 | |||
7 | A' | 1667 | 1503 | 3.87 | |||
8 | A' | 1648 | 1485 | 7.95 | |||
9 | A' | 1637 | 1476 | 0.58 | |||
10 | A' | 1633 | 1472 | 1.31 | |||
11 | A' | 1584 | 1428 | 11.11 | |||
12 | A' | 1558 | 1405 | 3.82 | |||
13 | A' | 1527 | 1376 | 0.83 | |||
14 | A' | 1438 | 1296 | 6.49 | |||
15 | A' | 1321 | 1191 | 70.26 | |||
16 | A' | 1204 | 1085 | 2.08 | |||
17 | A' | 1153 | 1039 | 53.47 | |||
18 | A' | 1137 | 1025 | 61.98 | |||
19 | A' | 1062 | 957 | 2.91 | |||
20 | A' | 974 | 878 | 19.92 | |||
21 | A' | 458 | 413 | 19.18 | |||
22 | A' | 419 | 377 | 0.20 | |||
23 | A' | 196 | 177 | 4.83 | |||
24 | A" | 3299 | 2973 | 267.28 | |||
25 | A" | 3277 | 2954 | 27.68 | |||
26 | A" | 3250 | 2929 | 47.96 | |||
27 | A" | 3232 | 2913 | 16.52 | |||
28 | A" | 1635 | 1473 | 8.68 | |||
29 | A" | 1435 | 1294 | 0.20 | |||
30 | A" | 1428 | 1287 | 0.83 | |||
31 | A" | 1353 | 1220 | 0.56 | |||
32 | A" | 1283 | 1156 | 4.90 | |||
33 | A" | 1037 | 934 | 0.01 | |||
34 | A" | 884 | 797 | 1.06 | |||
35 | A" | 804 | 724 | 2.72 | |||
36 | A" | 290 | 262 | 210.75 | |||
37 | A" | 252 | 227 | 1.09 | |||
38 | A" | 116 | 105 | 0.02 | |||
39 | A" | 113 | 101 | 13.31 |
A | B | C |
---|---|---|
0.61695 | 0.06481 | 0.06131 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.359 | -0.364 | 0.000 |
C2 | 0.000 | 0.342 | 0.000 |
C3 | -1.182 | -0.656 | 0.000 |
C4 | -2.551 | 0.060 | 0.000 |
O5 | 2.383 | 0.661 | 0.000 |
H6 | 1.465 | -0.993 | 0.885 |
H7 | 1.465 | -0.993 | -0.885 |
H8 | -0.055 | 0.988 | 0.876 |
H9 | -0.055 | 0.988 | -0.876 |
H10 | -1.114 | -1.305 | 0.876 |
H11 | -1.114 | -1.305 | -0.876 |
H12 | -3.373 | -0.657 | 0.000 |
H13 | -2.659 | 0.694 | 0.882 |
H14 | -2.659 | 0.694 | -0.882 |
H15 | 3.273 | 0.311 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5315 | 2.5577 | 3.9337 | 1.4482 | 1.0917 | 1.0917 | 2.1436 | 2.1436 | 2.7878 | 2.7878 | 4.7414 | 4.2482 | 4.2482 | 2.0294 | C2 | 1.5315 | 1.5460 | 2.5668 | 2.4045 | 2.1710 | 2.1710 | 1.0900 | 1.0900 | 2.1726 | 2.1726 | 3.5176 | 2.8237 | 2.8237 | 3.2735 | C3 | 2.5577 | 1.5460 | 1.5455 | 3.7999 | 2.8114 | 2.8114 | 2.1764 | 2.1764 | 1.0929 | 1.0929 | 2.1914 | 2.1871 | 2.1871 | 4.5585 | C4 | 3.9337 | 2.5668 | 1.5455 | 4.9709 | 4.2459 | 4.2459 | 2.8034 | 2.8034 | 2.1675 | 2.1675 | 1.0906 | 1.0915 | 1.0915 | 5.8301 | O5 | 1.4482 | 2.4045 | 3.7999 | 4.9709 | 2.0887 | 2.0887 | 2.6115 | 2.6115 | 4.1063 | 4.1063 | 5.9050 | 5.1190 | 5.1190 | 0.9564 | H6 | 1.0917 | 2.1710 | 2.8114 | 4.2459 | 2.0887 | 1.7709 | 2.4974 | 3.0561 | 2.5980 | 3.1390 | 4.9300 | 4.4566 | 4.7941 | 2.3990 | H7 | 1.0917 | 2.1710 | 2.8114 | 4.2459 | 2.0887 | 1.7709 | 3.0561 | 2.4974 | 3.1390 | 2.5980 | 4.9300 | 4.7941 | 4.4566 | 2.3990 | H8 | 2.1436 | 1.0900 | 2.1764 | 2.8034 | 2.6115 | 2.4974 | 3.0561 | 1.7521 | 2.5256 | 3.0740 | 3.8054 | 2.6206 | 3.1554 | 3.5077 | H9 | 2.1436 | 1.0900 | 2.1764 | 2.8034 | 2.6115 | 3.0561 | 2.4974 | 1.7521 | 3.0740 | 2.5256 | 3.8054 | 3.1554 | 2.6206 | 3.5077 | H10 | 2.7878 | 2.1726 | 1.0929 | 2.1675 | 4.1063 | 2.5980 | 3.1390 | 2.5256 | 3.0740 | 1.7527 | 2.5082 | 2.5272 | 3.0785 | 4.7569 | H11 | 2.7878 | 2.1726 | 1.0929 | 2.1675 | 4.1063 | 3.1390 | 2.5980 | 3.0740 | 2.5256 | 1.7527 | 2.5082 | 3.0785 | 2.5272 | 4.7569 | H12 | 4.7414 | 3.5176 | 2.1914 | 1.0906 | 5.9050 | 4.9300 | 4.9300 | 3.8054 | 3.8054 | 2.5082 | 2.5082 | 1.7645 | 1.7645 | 6.7164 | H13 | 4.2482 | 2.8237 | 2.1871 | 1.0915 | 5.1190 | 4.4566 | 4.7941 | 2.6206 | 3.1554 | 2.5272 | 3.0785 | 1.7645 | 1.7632 | 6.0100 | H14 | 4.2482 | 2.8237 | 2.1871 | 1.0915 | 5.1190 | 4.7941 | 4.4566 | 3.1554 | 2.6206 | 3.0785 | 2.5272 | 1.7645 | 1.7632 | 6.0100 | H15 | 2.0294 | 3.2735 | 4.5585 | 5.8301 | 0.9564 | 2.3990 | 2.3990 | 3.5077 | 3.5077 | 4.7569 | 4.7569 | 6.7164 | 6.0100 | 6.0100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.419 | C1 | C2 | H8 | 108.536 | |
C1 | C2 | H9 | 108.536 | C1 | O5 | H15 | 113.545 | |
C2 | C1 | O5 | 107.564 | C2 | C1 | H6 | 110.591 | |
C2 | C1 | H7 | 110.591 | C2 | C3 | C4 | 112.254 | |
C2 | C3 | H10 | 109.637 | C2 | C3 | H11 | 109.637 | |
C3 | C2 | H8 | 110.104 | C3 | C2 | H9 | 110.104 | |
C3 | C4 | H12 | 111.293 | C3 | C4 | H13 | 110.902 | |
C3 | C4 | H14 | 110.902 | C4 | C3 | H10 | 109.272 | |
C4 | C3 | H11 | 109.272 | O5 | C1 | H6 | 109.845 | |
O5 | C1 | H7 | 109.845 | H6 | C1 | H7 | 108.403 | |
H8 | C2 | H9 | 106.972 | H10 | C3 | H11 | 106.607 | |
H12 | C4 | H13 | 107.925 | H12 | C4 | H14 | 107.925 | |
H13 | C4 | H14 | 107.746 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.057 | |||
2 | C | -0.083 | |||
3 | C | -0.121 | |||
4 | C | -0.306 | |||
5 | O | -0.578 | |||
6 | H | 0.084 | |||
7 | H | 0.084 | |||
8 | H | 0.085 | |||
9 | H | 0.085 | |||
10 | H | 0.066 | |||
11 | H | 0.066 | |||
12 | H | 0.127 | |||
13 | H | 0.090 | |||
14 | H | 0.090 | |||
15 | H | 0.368 |
x | y | z | Total | |
---|---|---|---|---|
0.159 | -2.172 | 0.000 | 2.178 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.860 | 0.044 | 0.000 |
y | 0.044 | 6.024 | 0.000 |
z | 0.000 | 0.000 | 5.528 |
<r2> | 156.947 |
---|---|
(<r2>)1/2 | 12.528 |