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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.679057 |
Energy at 298.15K | -233.690202 |
HF Energy | -233.679057 |
Nuclear repulsion energy | 184.500159 |
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' | 3824 | 3674 | 11.75 | |||
2 | A' | 3113 | 2991 | 40.09 | |||
3 | A' | 3041 | 2922 | 54.56 | |||
4 | A' | 3037 | 2918 | 17.64 | |||
5 | A' | 3021 | 2903 | 24.63 | |||
6 | A' | 2966 | 2850 | 57.83 | |||
7 | A' | 1543 | 1483 | 3.20 | |||
8 | A' | 1525 | 1465 | 3.99 | |||
9 | A' | 1512 | 1452 | 0.51 | |||
10 | A' | 1504 | 1445 | 0.18 | |||
11 | A' | 1471 | 1413 | 9.48 | |||
12 | A' | 1428 | 1372 | 1.40 | |||
13 | A' | 1404 | 1349 | 3.65 | |||
14 | A' | 1322 | 1270 | 17.79 | |||
15 | A' | 1249 | 1200 | 49.91 | |||
16 | A' | 1122 | 1078 | 2.76 | |||
17 | A' | 1075 | 1033 | 60.38 | |||
18 | A' | 1062 | 1021 | 28.87 | |||
19 | A' | 1005 | 966 | 1.15 | |||
20 | A' | 910 | 874 | 13.51 | |||
21 | A' | 440 | 422 | 12.56 | |||
22 | A' | 396 | 380 | 0.12 | |||
23 | A' | 186 | 179 | 2.36 | |||
24 | A" | 3109 | 2987 | 64.68 | |||
25 | A" | 3084 | 2963 | 41.12 | |||
26 | A" | 3049 | 2929 | 6.95 | |||
27 | A" | 2993 | 2875 | 60.50 | |||
28 | A" | 1514 | 1455 | 5.52 | |||
29 | A" | 1332 | 1280 | 0.03 | |||
30 | A" | 1322 | 1271 | 0.94 | |||
31 | A" | 1255 | 1206 | 0.13 | |||
32 | A" | 1195 | 1148 | 2.26 | |||
33 | A" | 961 | 923 | 0.07 | |||
34 | A" | 820 | 788 | 1.33 | |||
35 | A" | 750 | 721 | 2.12 | |||
36 | A" | 281 | 270 | 118.53 | |||
37 | A" | 253 | 243 | 1.43 | |||
38 | A" | 116 | 112 | 2.51 | |||
39 | A" | 113 | 109 | 3.59 |
A | B | C |
---|---|---|
0.62405 | 0.06557 | 0.06207 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.363 | -0.340 | 0.000 |
C2 | 0.000 | 0.339 | 0.000 |
C3 | -1.169 | -0.652 | 0.000 |
C4 | -2.537 | 0.037 | 0.000 |
O5 | 2.362 | 0.676 | 0.000 |
H6 | 1.455 | -0.989 | 0.887 |
H7 | 1.455 | -0.989 | -0.887 |
H8 | -0.060 | 0.993 | 0.879 |
H9 | -0.060 | 0.993 | -0.879 |
H10 | -1.092 | -1.309 | 0.878 |
H11 | -1.092 | -1.309 | -0.878 |
H12 | -3.352 | -0.693 | 0.000 |
H13 | -2.659 | 0.674 | 0.884 |
H14 | -2.659 | 0.674 | -0.884 |
H15 | 3.225 | 0.244 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5227 | 2.5512 | 3.9178 | 1.4244 | 1.1029 | 1.1029 | 2.1391 | 2.1391 | 2.7816 | 2.7816 | 4.7286 | 4.2405 | 4.2405 | 1.9517 | C2 | 1.5227 | 1.5327 | 2.5544 | 2.3858 | 2.1603 | 2.1603 | 1.0974 | 1.0974 | 2.1629 | 2.1629 | 3.5075 | 2.8216 | 2.8216 | 3.2268 | C3 | 2.5512 | 1.5327 | 1.5316 | 3.7724 | 2.7902 | 2.7902 | 2.1700 | 2.1700 | 1.0986 | 1.0986 | 2.1838 | 2.1813 | 2.1813 | 4.4848 | C4 | 3.9178 | 2.5544 | 1.5316 | 4.9399 | 4.2158 | 4.2158 | 2.7959 | 2.7959 | 2.1606 | 2.1606 | 1.0947 | 1.0957 | 1.0957 | 5.7656 | O5 | 1.4244 | 2.3858 | 3.7724 | 4.9399 | 2.0928 | 2.0928 | 2.5965 | 2.5965 | 4.0792 | 4.0792 | 5.8759 | 5.0978 | 5.0978 | 0.9654 | H6 | 1.1029 | 2.1603 | 2.7902 | 4.2158 | 2.0928 | 1.7739 | 2.4950 | 3.0567 | 2.5673 | 3.1152 | 4.8976 | 4.4370 | 4.7772 | 2.3325 | H7 | 1.1029 | 2.1603 | 2.7902 | 4.2158 | 2.0928 | 1.7739 | 3.0567 | 2.4950 | 3.1152 | 2.5673 | 4.8976 | 4.7772 | 4.4370 | 2.3325 | H8 | 2.1391 | 1.0974 | 2.1700 | 2.7959 | 2.5965 | 2.4950 | 3.0567 | 1.7582 | 2.5225 | 3.0739 | 3.8014 | 2.6177 | 3.1559 | 3.4830 | H9 | 2.1391 | 1.0974 | 2.1700 | 2.7959 | 2.5965 | 3.0567 | 2.4950 | 1.7582 | 3.0739 | 2.5225 | 3.8014 | 3.1559 | 2.6177 | 3.4830 | H10 | 2.7816 | 2.1629 | 1.0986 | 2.1606 | 4.0792 | 2.5673 | 3.1152 | 2.5225 | 3.0739 | 1.7551 | 2.5016 | 2.5266 | 3.0799 | 4.6715 | H11 | 2.7816 | 2.1629 | 1.0986 | 2.1606 | 4.0792 | 3.1152 | 2.5673 | 3.0739 | 2.5225 | 1.7551 | 2.5016 | 3.0799 | 2.5266 | 4.6715 | H12 | 4.7286 | 3.5075 | 2.1838 | 1.0947 | 5.8759 | 4.8976 | 4.8976 | 3.8014 | 3.8014 | 2.5016 | 2.5016 | 1.7688 | 1.7688 | 6.6441 | H13 | 4.2405 | 2.8216 | 2.1813 | 1.0957 | 5.0978 | 4.4370 | 4.7772 | 2.6177 | 3.1559 | 2.5266 | 3.0799 | 1.7688 | 1.7672 | 5.9655 | H14 | 4.2405 | 2.8216 | 2.1813 | 1.0957 | 5.0978 | 4.7772 | 4.4370 | 3.1559 | 2.6177 | 3.0799 | 2.5266 | 1.7688 | 1.7672 | 5.9655 | H15 | 1.9517 | 3.2268 | 4.4848 | 5.7656 | 0.9654 | 2.3325 | 2.3325 | 3.4830 | 3.4830 | 4.6715 | 4.6715 | 6.6441 | 5.9655 | 5.9655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.235 | C1 | C2 | H8 | 108.364 | |
C1 | C2 | H9 | 108.364 | C1 | O5 | H15 | 107.963 | |
C2 | C1 | O5 | 108.059 | C2 | C1 | H6 | 109.693 | |
C2 | C1 | H7 | 109.693 | C2 | C3 | C4 | 112.944 | |
C2 | C3 | H10 | 109.462 | C2 | C3 | H11 | 109.462 | |
C3 | C2 | H8 | 110.086 | C3 | C2 | H9 | 110.086 | |
C3 | C4 | H12 | 111.419 | C3 | C4 | H13 | 111.163 | |
C3 | C4 | H14 | 111.163 | C4 | C3 | H10 | 109.354 | |
C4 | C3 | H11 | 109.354 | O5 | C1 | H6 | 111.163 | |
O5 | C1 | H7 | 111.163 | H6 | C1 | H7 | 107.063 | |
H8 | C2 | H9 | 106.458 | H10 | C3 | H11 | 106.029 | |
H12 | C4 | H13 | 107.710 | H12 | C4 | H14 | 107.710 | |
H13 | C4 | H14 | 107.492 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.059 | |||
2 | C | -0.174 | |||
3 | C | -0.181 | |||
4 | C | -0.316 | |||
5 | O | -0.544 | |||
6 | H | 0.075 | |||
7 | H | 0.075 | |||
8 | H | 0.104 | |||
9 | H | 0.104 | |||
10 | H | 0.092 | |||
11 | H | 0.092 | |||
12 | H | 0.099 | |||
13 | H | 0.104 | |||
14 | H | 0.104 | |||
15 | H | 0.304 |
x | y | z | Total | |
---|---|---|---|---|
0.299 | -1.460 | 0.000 | 1.490 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.481 | 0.085 | 0.000 |
y | 0.085 | 6.665 | 0.000 |
z | 0.000 | 0.000 | 6.300 |
<r2> | 187.687 |
---|---|
(<r2>)1/2 | 13.700 |