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 | -233.430372 |
Energy at 298.15K | -233.441585 |
HF Energy | -233.430372 |
Nuclear repulsion energy | 185.568616 |
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' | 3860 | 3699 | 11.57 | |||
2 | A' | 3125 | 2995 | 43.72 | |||
3 | A' | 3054 | 2927 | 58.67 | |||
4 | A' | 3048 | 2921 | 21.22 | |||
5 | A' | 3035 | 2909 | 28.62 | |||
6 | A' | 2985 | 2861 | 64.42 | |||
7 | A' | 1540 | 1477 | 3.12 | |||
8 | A' | 1522 | 1459 | 8.21 | |||
9 | A' | 1507 | 1444 | 1.81 | |||
10 | A' | 1499 | 1437 | 0.08 | |||
11 | A' | 1483 | 1422 | 3.26 | |||
12 | A' | 1425 | 1366 | 5.08 | |||
13 | A' | 1407 | 1348 | 5.14 | |||
14 | A' | 1327 | 1272 | 37.95 | |||
15 | A' | 1262 | 1210 | 40.99 | |||
16 | A' | 1134 | 1087 | 8.55 | |||
17 | A' | 1103 | 1057 | 62.08 | |||
18 | A' | 1088 | 1043 | 22.43 | |||
19 | A' | 1031 | 988 | 0.82 | |||
20 | A' | 920 | 882 | 14.14 | |||
21 | A' | 445 | 426 | 14.19 | |||
22 | A' | 400 | 383 | 0.08 | |||
23 | A' | 185 | 177 | 2.79 | |||
24 | A" | 3121 | 2991 | 76.47 | |||
25 | A" | 3099 | 2970 | 38.94 | |||
26 | A" | 3062 | 2935 | 5.16 | |||
27 | A" | 3014 | 2888 | 58.59 | |||
28 | A" | 1515 | 1452 | 10.14 | |||
29 | A" | 1342 | 1286 | 0.06 | |||
30 | A" | 1334 | 1278 | 0.85 | |||
31 | A" | 1260 | 1208 | 0.20 | |||
32 | A" | 1195 | 1146 | 2.57 | |||
33 | A" | 963 | 923 | 0.13 | |||
34 | A" | 820 | 786 | 1.57 | |||
35 | A" | 747 | 716 | 2.75 | |||
36 | A" | 308 | 295 | 141.04 | |||
37 | A" | 254 | 243 | 0.49 | |||
38 | A" | 118 | 113 | 0.82 | |||
39 | A" | 112 | 107 | 5.25 |
A | B | C |
---|---|---|
0.62882 | 0.06651 | 0.06296 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.353 | -0.337 | 0.000 |
C2 | 0.000 | 0.335 | 0.000 |
C3 | -1.160 | -0.650 | 0.000 |
C4 | -2.518 | 0.037 | 0.000 |
O5 | 2.344 | 0.672 | 0.000 |
H6 | 1.448 | -0.983 | 0.888 |
H7 | 1.448 | -0.983 | -0.888 |
H8 | -0.059 | 0.990 | 0.877 |
H9 | -0.059 | 0.990 | -0.877 |
H10 | -1.084 | -1.307 | 0.876 |
H11 | -1.084 | -1.307 | -0.876 |
H12 | -3.337 | -0.687 | 0.000 |
H13 | -2.640 | 0.674 | 0.882 |
H14 | -2.640 | 0.674 | -0.882 |
H15 | 3.205 | 0.251 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5111 | 2.5329 | 3.8890 | 1.4136 | 1.1016 | 1.1016 | 2.1274 | 2.1274 | 2.7652 | 2.7652 | 4.7028 | 4.2127 | 4.2127 | 1.9433 | C2 | 1.5111 | 1.5220 | 2.5351 | 2.3675 | 2.1497 | 2.1497 | 1.0965 | 1.0965 | 2.1537 | 2.1537 | 3.4897 | 2.8039 | 2.8039 | 3.2066 | C3 | 2.5329 | 1.5220 | 1.5214 | 3.7447 | 2.7750 | 2.7750 | 2.1616 | 2.1616 | 1.0977 | 1.0977 | 2.1766 | 2.1726 | 2.1726 | 4.4577 | C4 | 3.8890 | 2.5351 | 1.5214 | 4.9023 | 4.1896 | 4.1896 | 2.7791 | 2.7791 | 2.1519 | 2.1519 | 1.0936 | 1.0946 | 1.0946 | 5.7271 | O5 | 1.4136 | 2.3675 | 3.7447 | 4.9023 | 2.0803 | 2.0803 | 2.5773 | 2.5773 | 4.0531 | 4.0531 | 5.8403 | 5.0609 | 5.0609 | 0.9593 | H6 | 1.1016 | 2.1497 | 2.7750 | 4.1896 | 2.0803 | 1.7752 | 2.4825 | 3.0460 | 2.5521 | 3.1021 | 4.8749 | 4.4108 | 4.7525 | 2.3236 | H7 | 1.1016 | 2.1497 | 2.7750 | 4.1896 | 2.0803 | 1.7752 | 3.0460 | 2.4825 | 3.1021 | 2.5521 | 4.8749 | 4.7525 | 4.4108 | 2.3236 | H8 | 2.1274 | 1.0965 | 2.1616 | 2.7791 | 2.5773 | 2.4825 | 3.0460 | 1.7549 | 2.5154 | 3.0662 | 3.7851 | 2.6004 | 3.1397 | 3.4601 | H9 | 2.1274 | 1.0965 | 2.1616 | 2.7791 | 2.5773 | 3.0460 | 2.4825 | 1.7549 | 3.0662 | 2.5154 | 3.7851 | 3.1397 | 2.6004 | 3.4601 | H10 | 2.7652 | 2.1537 | 1.0977 | 2.1519 | 4.0531 | 2.5521 | 3.1021 | 2.5154 | 3.0662 | 1.7517 | 2.4953 | 2.5193 | 3.0719 | 4.6466 | H11 | 2.7652 | 2.1537 | 1.0977 | 2.1519 | 4.0531 | 3.1021 | 2.5521 | 3.0662 | 2.5154 | 1.7517 | 2.4953 | 3.0719 | 2.5193 | 4.6466 | H12 | 4.7028 | 3.4897 | 2.1766 | 1.0936 | 5.8403 | 4.8749 | 4.8749 | 3.7851 | 3.7851 | 2.4953 | 2.4953 | 1.7653 | 1.7653 | 6.6089 | H13 | 4.2127 | 2.8039 | 2.1726 | 1.0946 | 5.0609 | 4.4108 | 4.7525 | 2.6004 | 3.1397 | 2.5193 | 3.0719 | 1.7653 | 1.7637 | 5.9268 | H14 | 4.2127 | 2.8039 | 2.1726 | 1.0946 | 5.0609 | 4.7525 | 4.4108 | 3.1397 | 2.6004 | 3.0719 | 2.5193 | 1.7653 | 1.7637 | 5.9268 | H15 | 1.9433 | 3.2066 | 4.4577 | 5.7271 | 0.9593 | 2.3236 | 2.3236 | 3.4601 | 3.4601 | 4.6466 | 4.6466 | 6.6089 | 5.9268 | 5.9268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.248 | C1 | C2 | H8 | 108.290 | |
C1 | C2 | H9 | 108.290 | C1 | O5 | H15 | 108.438 | |
C2 | C1 | O5 | 108.046 | C2 | C1 | H6 | 109.729 | |
C2 | C1 | H7 | 109.729 | C2 | C3 | C4 | 112.814 | |
C2 | C3 | H10 | 109.529 | C2 | C3 | H11 | 109.529 | |
C3 | C2 | H8 | 110.222 | C3 | C2 | H9 | 110.222 | |
C3 | C4 | H12 | 111.637 | C3 | C4 | H13 | 111.256 | |
C3 | C4 | H14 | 111.256 | C4 | C3 | H10 | 109.433 | |
C4 | C3 | H11 | 109.433 | O5 | C1 | H6 | 110.991 | |
O5 | C1 | H7 | 110.991 | H6 | C1 | H7 | 107.354 | |
H8 | C2 | H9 | 106.304 | H10 | C3 | H11 | 105.867 | |
H12 | C4 | H13 | 107.565 | H12 | C4 | H14 | 107.565 | |
H13 | C4 | H14 | 107.349 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.179 | |||
2 | C | -0.462 | |||
3 | C | -0.451 | |||
4 | C | -0.658 | |||
5 | O | -0.578 | |||
6 | H | 0.190 | |||
7 | H | 0.190 | |||
8 | H | 0.227 | |||
9 | H | 0.227 | |||
10 | H | 0.216 | |||
11 | H | 0.216 | |||
12 | H | 0.224 | |||
13 | H | 0.223 | |||
14 | H | 0.223 | |||
15 | H | 0.393 |
x | y | z | Total | |
---|---|---|---|---|
0.425 | -1.584 | 0.000 | 1.640 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.763 | 0.028 | 0.000 |
y | 0.028 | 7.069 | 0.000 |
z | 0.000 | 0.000 | 6.556 |
<r2> | 185.672 |
---|---|
(<r2>)1/2 | 13.626 |