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 | -233.604421 |
Energy at 298.15K | -233.615529 |
HF Energy | -233.604421 |
Nuclear repulsion energy | 184.808712 |
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' | 3874 | 3719 | 28.00 | |||
2 | A' | 3125 | 3000 | 37.74 | |||
3 | A' | 3049 | 2927 | 52.47 | |||
4 | A' | 3043 | 2922 | 24.41 | |||
5 | A' | 3030 | 2909 | 30.36 | |||
6 | A' | 2988 | 2869 | 59.38 | |||
7 | A' | 1524 | 1463 | 3.39 | |||
8 | A' | 1508 | 1448 | 7.71 | |||
9 | A' | 1496 | 1436 | 1.27 | |||
10 | A' | 1491 | 1432 | 0.11 | |||
11 | A' | 1451 | 1393 | 9.64 | |||
12 | A' | 1415 | 1358 | 4.11 | |||
13 | A' | 1392 | 1336 | 2.03 | |||
14 | A' | 1307 | 1255 | 17.12 | |||
15 | A' | 1239 | 1189 | 41.22 | |||
16 | A' | 1118 | 1074 | 5.89 | |||
17 | A' | 1082 | 1039 | 47.85 | |||
18 | A' | 1071 | 1028 | 51.25 | |||
19 | A' | 1012 | 972 | 0.34 | |||
20 | A' | 911 | 875 | 14.46 | |||
21 | A' | 440 | 422 | 14.17 | |||
22 | A' | 395 | 379 | 0.11 | |||
23 | A' | 185 | 178 | 2.77 | |||
24 | A" | 3121 | 2996 | 59.62 | |||
25 | A" | 3099 | 2975 | 37.02 | |||
26 | A" | 3063 | 2940 | 6.11 | |||
27 | A" | 3023 | 2903 | 45.23 | |||
28 | A" | 1500 | 1440 | 9.46 | |||
29 | A" | 1324 | 1272 | 0.01 | |||
30 | A" | 1316 | 1263 | 1.43 | |||
31 | A" | 1248 | 1198 | 0.12 | |||
32 | A" | 1184 | 1136 | 1.81 | |||
33 | A" | 954 | 916 | 0.01 | |||
34 | A" | 814 | 782 | 1.12 | |||
35 | A" | 743 | 714 | 2.29 | |||
36 | A" | 271 | 260 | 130.23 | |||
37 | A" | 249 | 240 | 3.50 | |||
38 | A" | 114 | 109 | 0.87 | |||
39 | A" | 108 | 103 | 6.86 |
A | B | C |
---|---|---|
0.62719 | 0.06582 | 0.06233 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.354 | -0.345 | 0.000 |
C2 | 0.000 | 0.340 | 0.000 |
C3 | -1.169 | -0.645 | 0.000 |
C4 | -2.530 | 0.049 | 0.000 |
O5 | 2.363 | 0.659 | 0.000 |
H6 | 1.447 | -0.989 | 0.889 |
H7 | 1.447 | -0.989 | -0.889 |
H8 | -0.059 | 0.994 | 0.880 |
H9 | -0.059 | 0.994 | -0.880 |
H10 | -1.095 | -1.301 | 0.878 |
H11 | -1.095 | -1.301 | -0.878 |
H12 | -3.349 | -0.678 | 0.000 |
H13 | -2.650 | 0.685 | 0.884 |
H14 | -2.650 | 0.685 | -0.884 |
H15 | 3.228 | 0.234 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5181 | 2.5411 | 3.9045 | 1.4232 | 1.1017 | 1.1017 | 2.1370 | 2.1370 | 2.7724 | 2.7724 | 4.7155 | 4.2285 | 4.2285 | 1.9607 | C2 | 1.5181 | 1.5287 | 2.5470 | 2.3844 | 2.1570 | 2.1570 | 1.0977 | 1.0977 | 2.1601 | 2.1601 | 3.5008 | 2.8149 | 2.8149 | 3.2293 | C3 | 2.5411 | 1.5287 | 1.5276 | 3.7649 | 2.7845 | 2.7845 | 2.1662 | 2.1662 | 1.0989 | 1.0989 | 2.1806 | 2.1781 | 2.1781 | 4.4835 | C4 | 3.9045 | 2.5470 | 1.5276 | 4.9312 | 4.2056 | 4.2056 | 2.7883 | 2.7883 | 2.1569 | 2.1569 | 1.0951 | 1.0960 | 1.0960 | 5.7607 | O5 | 1.4232 | 2.3844 | 3.7649 | 4.9312 | 2.0844 | 2.0844 | 2.5988 | 2.5988 | 4.0710 | 4.0710 | 5.8668 | 5.0906 | 5.0906 | 0.9631 | H6 | 1.1017 | 2.1570 | 2.7845 | 4.2056 | 2.0844 | 1.7784 | 2.4907 | 3.0549 | 2.5616 | 3.1120 | 4.8881 | 4.4263 | 4.7682 | 2.3359 | H7 | 1.1017 | 2.1570 | 2.7845 | 4.2056 | 2.0844 | 1.7784 | 3.0549 | 2.4907 | 3.1120 | 2.5616 | 4.8881 | 4.7682 | 4.4263 | 2.3359 | H8 | 2.1370 | 1.0977 | 2.1662 | 2.7883 | 2.5988 | 2.4907 | 3.0549 | 1.7594 | 2.5187 | 3.0714 | 3.7943 | 2.6093 | 3.1494 | 3.4863 | H9 | 2.1370 | 1.0977 | 2.1662 | 2.7883 | 2.5988 | 3.0549 | 2.4907 | 1.7594 | 3.0714 | 2.5187 | 3.7943 | 3.1494 | 2.6093 | 3.4863 | H10 | 2.7724 | 2.1601 | 1.0989 | 2.1569 | 4.0710 | 2.5616 | 3.1120 | 2.5187 | 3.0714 | 1.7561 | 2.4980 | 2.5228 | 3.0772 | 4.6707 | H11 | 2.7724 | 2.1601 | 1.0989 | 2.1569 | 4.0710 | 3.1120 | 2.5616 | 3.0714 | 2.5187 | 1.7561 | 2.4980 | 3.0772 | 2.5228 | 4.6707 | H12 | 4.7155 | 3.5008 | 2.1806 | 1.0951 | 5.8668 | 4.8881 | 4.8881 | 3.7943 | 3.7943 | 2.4980 | 2.4980 | 1.7690 | 1.7690 | 6.6398 | H13 | 4.2285 | 2.8149 | 2.1781 | 1.0960 | 5.0906 | 4.4263 | 4.7682 | 2.6093 | 3.1494 | 2.5228 | 3.0772 | 1.7690 | 1.7678 | 5.9609 | H14 | 4.2285 | 2.8149 | 2.1781 | 1.0960 | 5.0906 | 4.7682 | 4.4263 | 3.1494 | 2.6093 | 3.0772 | 2.5228 | 1.7690 | 1.7678 | 5.9609 | H15 | 1.9607 | 3.2293 | 4.4835 | 5.7607 | 0.9631 | 2.3359 | 2.3359 | 3.4863 | 3.4863 | 4.6707 | 4.6707 | 6.6398 | 5.9609 | 5.9609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.024 | C1 | C2 | H8 | 108.492 | |
C1 | C2 | H9 | 108.492 | C1 | O5 | H15 | 108.976 | |
C2 | C1 | O5 | 108.282 | C2 | C1 | H6 | 109.821 | |
C2 | C1 | H7 | 109.821 | C2 | C3 | C4 | 112.887 | |
C2 | C3 | H10 | 109.500 | C2 | C3 | H11 | 109.500 | |
C3 | C2 | H8 | 110.042 | C3 | C2 | H9 | 110.042 | |
C3 | C4 | H12 | 111.428 | C3 | C4 | H13 | 111.174 | |
C3 | C4 | H14 | 111.174 | C4 | C3 | H10 | 109.327 | |
C4 | C3 | H11 | 109.327 | O5 | C1 | H6 | 110.645 | |
O5 | C1 | H7 | 110.645 | H6 | C1 | H7 | 107.626 | |
H8 | C2 | H9 | 106.523 | H10 | C3 | H11 | 106.073 | |
H12 | C4 | H13 | 107.684 | H12 | C4 | H14 | 107.684 | |
H13 | C4 | H14 | 107.510 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.155 | |||
2 | C | -0.292 | |||
3 | C | -0.191 | |||
4 | C | -0.584 | |||
5 | O | -0.525 | |||
6 | H | 0.135 | |||
7 | H | 0.135 | |||
8 | H | 0.168 | |||
9 | H | 0.168 | |||
10 | H | 0.154 | |||
11 | H | 0.154 | |||
12 | H | 0.161 | |||
13 | H | 0.162 | |||
14 | H | 0.162 | |||
15 | H | 0.350 |
x | y | z | Total | |
---|---|---|---|---|
0.166 | -1.696 | 0.000 | 1.704 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.097 | 0.093 | 0.000 |
y | 0.093 | 7.510 | 0.000 |
z | 0.000 | 0.000 | 6.941 |
<r2> | 187.454 |
---|---|
(<r2>)1/2 | 13.691 |