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 | -195.340819 |
Energy at 298.15K | -195.348401 |
HF Energy | -195.340819 |
Nuclear repulsion energy | 159.936301 |
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' | 3249 | 3127 | 18.20 | |||
2 | A' | 3240 | 3118 | 16.41 | |||
3 | A' | 3166 | 3047 | 4.91 | |||
4 | A' | 3154 | 3036 | 20.15 | |||
5 | A' | 3151 | 3032 | 8.69 | |||
6 | A' | 3130 | 3013 | 23.11 | |||
7 | A' | 3036 | 2922 | 25.56 | |||
8 | A' | 1697 | 1633 | 2.96 | |||
9 | A' | 1658 | 1596 | 29.19 | |||
10 | A' | 1519 | 1462 | 7.19 | |||
11 | A' | 1472 | 1417 | 1.18 | |||
12 | A' | 1441 | 1387 | 0.82 | |||
13 | A' | 1421 | 1368 | 4.84 | |||
14 | A' | 1336 | 1285 | 1.91 | |||
15 | A' | 1326 | 1276 | 0.19 | |||
16 | A' | 1089 | 1048 | 3.12 | |||
17 | A' | 1009 | 971 | 0.15 | |||
18 | A' | 964 | 928 | 0.96 | |||
19 | A' | 793 | 763 | 0.16 | |||
20 | A' | 526 | 506 | 0.12 | |||
21 | A' | 413 | 398 | 1.61 | |||
22 | A' | 265 | 255 | 0.86 | |||
23 | A" | 3093 | 2977 | 19.48 | |||
24 | A" | 1500 | 1444 | 8.26 | |||
25 | A" | 1070 | 1030 | 0.44 | |||
26 | A" | 1025 | 987 | 21.62 | |||
27 | A" | 929 | 894 | 34.86 | |||
28 | A" | 919 | 885 | 63.42 | |||
29 | A" | 781 | 752 | 0.61 | |||
30 | A" | 636 | 612 | 0.22 | |||
31 | A" | 400 | 385 | 11.02 | |||
32 | A" | 194 | 187 | 0.51 | |||
33 | A" | 161 | 155 | 0.15 |
A | B | C |
---|---|---|
0.28349 | 0.13841 | 0.09464 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.591 | 1.742 | 0.000 |
C2 | 0.000 | 0.529 | 0.000 |
C3 | -0.828 | -0.689 | 0.000 |
C4 | -0.370 | -1.954 | 0.000 |
C5 | 1.503 | 0.373 | 0.000 |
H6 | -1.673 | 1.848 | 0.000 |
H7 | -0.014 | 2.663 | 0.000 |
H8 | -1.904 | -0.514 | 0.000 |
H9 | 0.690 | -2.192 | 0.000 |
H10 | -1.053 | -2.798 | 0.000 |
H11 | 1.996 | 1.348 | 0.000 |
H12 | 1.839 | -0.184 | 0.883 |
H13 | 1.839 | -0.184 | -0.883 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3492 | 2.4422 | 3.7024 | 2.5019 | 1.0875 | 1.0868 | 2.6107 | 4.1376 | 4.5639 | 2.6170 | 3.2238 | 3.2238 | C2 | 1.3492 | 1.4728 | 2.5105 | 1.5109 | 2.1306 | 2.1335 | 2.1713 | 2.8076 | 3.4902 | 2.1575 | 2.1609 | 2.1609 | C3 | 2.4422 | 1.4728 | 1.3454 | 2.5611 | 2.6739 | 3.4489 | 1.0899 | 2.1367 | 2.1216 | 3.4819 | 2.8544 | 2.8544 | C4 | 3.7024 | 2.5105 | 1.3454 | 2.9867 | 4.0190 | 4.6302 | 2.1033 | 1.0868 | 1.0860 | 4.0622 | 2.9655 | 2.9655 | C5 | 2.5019 | 1.5109 | 2.5611 | 2.9867 | 3.5020 | 2.7466 | 3.5203 | 2.6905 | 4.0727 | 1.0930 | 1.0963 | 1.0963 | H6 | 1.0875 | 2.1306 | 2.6739 | 4.0190 | 3.5020 | 1.8489 | 2.3738 | 4.6808 | 4.6877 | 3.7034 | 4.1525 | 4.1525 | H7 | 1.0868 | 2.1335 | 3.4489 | 4.6302 | 2.7466 | 1.8489 | 3.6970 | 4.9056 | 5.5591 | 2.4016 | 3.5090 | 3.5090 | H8 | 2.6107 | 2.1713 | 1.0899 | 2.1033 | 3.5203 | 2.3738 | 3.6970 | 3.0893 | 2.4373 | 4.3219 | 3.8599 | 3.8599 | H9 | 4.1376 | 2.8076 | 2.1367 | 1.0868 | 2.6905 | 4.6808 | 4.9056 | 3.0893 | 1.8454 | 3.7734 | 2.4767 | 2.4767 | H10 | 4.5639 | 3.4902 | 2.1216 | 1.0860 | 4.0727 | 4.6877 | 5.5591 | 2.4373 | 1.8454 | 5.1467 | 3.9975 | 3.9975 | H11 | 2.6170 | 2.1575 | 3.4819 | 4.0622 | 1.0930 | 3.7034 | 2.4016 | 4.3219 | 3.7734 | 5.1467 | 1.7748 | 1.7748 | H12 | 3.2238 | 2.1609 | 2.8544 | 2.9655 | 1.0963 | 4.1525 | 3.5090 | 3.8599 | 2.4767 | 3.9975 | 1.7748 | 1.7658 | H13 | 3.2238 | 2.1609 | 2.8544 | 2.9655 | 1.0963 | 4.1525 | 3.5090 | 3.8599 | 2.4767 | 3.9975 | 1.7748 | 1.7658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.807 | C1 | C2 | C5 | 121.931 | |
C2 | C1 | H6 | 121.577 | C2 | C1 | H7 | 121.921 | |
C2 | C3 | C4 | 125.896 | C2 | C3 | H8 | 115.015 | |
C2 | C5 | H11 | 110.885 | C2 | C5 | H12 | 110.953 | |
C2 | C5 | H13 | 110.953 | C3 | C2 | C5 | 118.263 | |
C3 | C4 | H9 | 122.564 | C3 | C4 | H10 | 121.160 | |
C4 | C3 | H8 | 119.088 | H6 | C1 | H7 | 116.503 | |
H9 | C4 | H10 | 116.276 | H11 | C5 | H12 | 108.319 | |
H11 | C5 | H13 | 108.319 | H12 | C5 | H13 | 107.282 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.541 | |||
2 | C | 0.586 | |||
3 | C | -0.108 | |||
4 | C | -0.355 | |||
5 | C | -0.817 | |||
6 | H | 0.146 | |||
7 | H | 0.147 | |||
8 | H | 0.142 | |||
9 | H | 0.146 | |||
10 | H | 0.153 | |||
11 | H | 0.160 | |||
12 | H | 0.171 | |||
13 | H | 0.171 |
x | y | z | Total | |
---|---|---|---|---|
0.292 | 0.011 | 0.000 | 0.292 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 8.627 | -0.999 | 0.000 |
y | -0.999 | 14.051 | 0.000 |
z | 0.000 | 0.000 | 6.144 |
<r2> | 132.347 |
---|---|
(<r2>)1/2 | 11.504 |