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 | -271.663831 |
Energy at 298.15K | -271.675314 |
HF Energy | -271.663831 |
Nuclear repulsion energy | 256.202896 |
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' | 3040 | 3000 | 39.46 | |||
2 | A' | 3037 | 2998 | 34.77 | |||
3 | A' | 2990 | 2951 | 86.24 | |||
4 | A' | 2967 | 2928 | 31.24 | |||
5 | A' | 2960 | 2922 | 29.47 | |||
6 | A' | 2945 | 2907 | 18.08 | |||
7 | A' | 1502 | 1482 | 2.34 | |||
8 | A' | 1475 | 1456 | 4.00 | |||
9 | A' | 1460 | 1441 | 3.12 | |||
10 | A' | 1394 | 1375 | 2.16 | |||
11 | A' | 1372 | 1355 | 6.45 | |||
12 | A' | 1340 | 1323 | 0.04 | |||
13 | A' | 1263 | 1246 | 1.58 | |||
14 | A' | 1233 | 1217 | 8.06 | |||
15 | A' | 1133 | 1119 | 0.39 | |||
16 | A' | 994 | 981 | 3.43 | |||
17 | A' | 952 | 940 | 3.19 | |||
18 | A' | 934 | 922 | 10.90 | |||
19 | A' | 906 | 895 | 6.57 | |||
20 | A' | 824 | 813 | 13.44 | |||
21 | A' | 626 | 618 | 0.68 | |||
22 | A' | 409 | 403 | 0.02 | |||
23 | A' | 339 | 335 | 0.11 | |||
24 | A' | 58 | 58 | 5.36 | |||
25 | A" | 3030 | 2991 | 66.05 | |||
26 | A" | 3025 | 2986 | 0.38 | |||
27 | A" | 2989 | 2951 | 11.87 | |||
28 | A" | 2935 | 2897 | 155.33 | |||
29 | A" | 1486 | 1467 | 7.12 | |||
30 | A" | 1471 | 1452 | 3.45 | |||
31 | A" | 1456 | 1437 | 0.00 | |||
32 | A" | 1279 | 1262 | 0.22 | |||
33 | A" | 1190 | 1174 | 0.03 | |||
34 | A" | 1135 | 1120 | 0.06 | |||
35 | A" | 1039 | 1025 | 0.02 | |||
36 | A" | 986 | 973 | 80.88 | |||
37 | A" | 922 | 910 | 0.17 | |||
38 | A" | 864 | 853 | 3.34 | |||
39 | A" | 385 | 380 | 0.89 | |||
40 | A" | 309 | 305 | 0.11 | |||
41 | A" | 248 | 245 | 0.08 | |||
42 | A" | 206 | 204 | 0.01 |
A | B | C |
---|---|---|
0.17232 | 0.10480 | 0.09452 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.268 | 1.294 | 0.000 |
H2 | -1.282 | 1.941 | 0.885 |
H3 | -1.282 | 1.941 | -0.885 |
H4 | -2.189 | 0.700 | 0.000 |
C5 | 1.256 | 1.218 | 0.000 |
H6 | 2.135 | 0.566 | 0.000 |
H7 | 1.309 | 1.861 | -0.886 |
H8 | 1.309 | 1.861 | 0.886 |
C9 | -0.034 | 0.401 | 0.000 |
C10 | -0.034 | -0.752 | 1.037 |
C11 | -0.034 | -0.752 | -1.037 |
H12 | 0.800 | -0.765 | 1.751 |
H13 | 0.800 | -0.765 | -1.751 |
H14 | -0.981 | -0.884 | 1.578 |
H15 | -0.981 | -0.884 | -1.578 |
O16 | 0.130 | -1.754 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0964 | 1.0964 | 1.0950 | 2.5256 | 3.4809 | 2.7845 | 2.7845 | 1.5238 | 2.6046 | 2.6046 | 3.4037 | 3.4037 | 2.7047 | 2.7047 | 3.3532 | H2 | 1.0964 | 1.7699 | 1.7731 | 2.7835 | 3.7887 | 3.1401 | 2.5929 | 2.1711 | 2.9719 | 3.5359 | 3.5227 | 4.3138 | 2.9242 | 3.7599 | 4.0532 | H3 | 1.0964 | 1.7699 | 1.7731 | 2.7835 | 3.7887 | 2.5929 | 3.1401 | 2.1711 | 3.5359 | 2.9719 | 4.3138 | 3.5227 | 3.7599 | 2.9242 | 4.0532 | H4 | 1.0950 | 1.7731 | 1.7731 | 3.4835 | 4.3263 | 3.7909 | 3.7909 | 2.1759 | 2.7980 | 2.7980 | 3.7613 | 3.7613 | 2.5413 | 2.5413 | 3.3764 | C5 | 2.5256 | 2.7835 | 2.7835 | 3.4835 | 1.0950 | 1.0963 | 1.0963 | 1.5267 | 2.5726 | 2.5726 | 2.6850 | 2.6850 | 3.4519 | 3.4519 | 3.1782 | H6 | 3.4809 | 3.7887 | 3.7887 | 4.3263 | 1.0950 | 1.7736 | 1.7736 | 2.1753 | 2.7415 | 2.7415 | 2.5735 | 2.5735 | 3.7826 | 3.7826 | 3.0665 | H7 | 2.7845 | 3.1401 | 2.5929 | 3.7909 | 1.0963 | 1.7736 | 1.7725 | 2.1730 | 3.5114 | 2.9418 | 3.7571 | 2.8121 | 4.3426 | 3.6420 | 3.9047 | H8 | 2.7845 | 2.5929 | 3.1401 | 3.7909 | 1.0963 | 1.7736 | 1.7725 | 2.1730 | 2.9418 | 3.5114 | 2.8121 | 3.7571 | 3.6420 | 4.3426 | 3.9047 | C9 | 1.5238 | 2.1711 | 2.1711 | 2.1759 | 1.5267 | 2.1753 | 2.1730 | 2.1730 | 1.5504 | 1.5504 | 2.2631 | 2.2631 | 2.2450 | 2.2450 | 2.1611 | C10 | 2.6046 | 2.9719 | 3.5359 | 2.7980 | 2.5726 | 2.7415 | 3.5114 | 2.9418 | 1.5504 | 2.0739 | 1.0977 | 2.9100 | 1.0995 | 2.7846 | 1.4514 | C11 | 2.6046 | 3.5359 | 2.9719 | 2.7980 | 2.5726 | 2.7415 | 2.9418 | 3.5114 | 1.5504 | 2.0739 | 2.9100 | 1.0977 | 2.7846 | 1.0995 | 1.4514 | H12 | 3.4037 | 3.5227 | 4.3138 | 3.7613 | 2.6850 | 2.5735 | 3.7571 | 2.8121 | 2.2631 | 1.0977 | 2.9100 | 3.5023 | 1.7936 | 3.7777 | 2.1195 | H13 | 3.4037 | 4.3138 | 3.5227 | 3.7613 | 2.6850 | 2.5735 | 2.8121 | 3.7571 | 2.2631 | 2.9100 | 1.0977 | 3.5023 | 3.7777 | 1.7936 | 2.1195 | H14 | 2.7047 | 2.9242 | 3.7599 | 2.5413 | 3.4519 | 3.7826 | 4.3426 | 3.6420 | 2.2450 | 1.0995 | 2.7846 | 1.7936 | 3.7777 | 3.1561 | 2.1172 | H15 | 2.7047 | 3.7599 | 2.9242 | 2.5413 | 3.4519 | 3.7826 | 3.6420 | 4.3426 | 2.2450 | 2.7846 | 1.0995 | 3.7777 | 1.7936 | 3.1561 | 2.1172 | O16 | 3.3532 | 4.0532 | 4.0532 | 3.3764 | 3.1782 | 3.0665 | 3.9047 | 3.9047 | 2.1611 | 1.4514 | 1.4514 | 2.1195 | 2.1195 | 2.1172 | 2.1172 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.814 | C1 | C9 | C10 | 115.889 | |
C1 | C9 | C11 | 115.889 | H2 | C1 | H3 | 107.602 | |
H2 | C1 | H4 | 107.977 | H2 | C1 | C9 | 110.886 | |
H3 | C1 | H4 | 107.977 | H3 | C1 | C9 | 110.886 | |
H4 | C1 | C9 | 111.362 | C5 | C9 | C10 | 113.372 | |
C5 | C9 | C11 | 113.372 | H6 | C5 | H7 | 108.039 | |
H6 | C5 | H8 | 108.039 | H6 | C5 | C9 | 111.112 | |
H7 | C5 | H8 | 107.855 | H7 | C5 | C9 | 110.834 | |
H8 | C5 | C9 | 110.834 | C9 | C10 | H12 | 116.545 | |
C9 | C10 | H14 | 114.761 | C9 | C10 | O16 | 92.018 | |
C9 | C11 | H13 | 116.545 | C9 | C11 | H15 | 114.761 | |
C9 | C11 | O16 | 92.018 | C10 | C9 | C11 | 83.901 | |
C10 | O16 | C11 | 91.205 | H12 | C10 | H14 | 109.298 | |
H12 | C10 | O16 | 111.800 | H13 | C11 | H15 | 109.298 | |
H13 | C11 | O16 | 111.800 | H14 | C10 | O16 | 111.424 | |
H15 | C11 | O16 | 111.424 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.302 | |||
2 | H | 0.121 | |||
3 | H | 0.121 | |||
4 | H | 0.124 | |||
5 | C | -0.339 | |||
6 | H | 0.128 | |||
7 | H | 0.123 | |||
8 | H | 0.123 | |||
9 | C | -0.285 | |||
10 | C | 0.275 | |||
11 | C | 0.275 | |||
12 | H | 0.093 | |||
13 | H | 0.093 | |||
14 | H | 0.090 | |||
15 | H | 0.090 | |||
16 | O | -0.729 |
x | y | z | Total | |
---|---|---|---|---|
-0.250 | 1.989 | 0.000 | 2.004 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.747 | -0.019 | 0.000 |
y | -0.019 | 10.066 | 0.000 |
z | 0.000 | 0.000 | 9.853 |
<r2> | 159.802 |
---|---|
(<r2>)1/2 | 12.641 |