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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -234.608136 |
Energy at 298.15K | |
HF Energy | -234.608136 |
Nuclear repulsion energy | 207.154779 |
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' | 3131 | 2994 | 33.26 | |||
2 | A' | 3128 | 2990 | 8.97 | |||
3 | A' | 3065 | 2930 | 31.94 | |||
4 | A' | 3058 | 2924 | 29.25 | |||
5 | A' | 3046 | 2912 | 37.33 | |||
6 | A' | 3043 | 2910 | 11.00 | |||
7 | A' | 2394 | 2289 | 0.02 | |||
8 | A' | 1507 | 1440 | 6.81 | |||
9 | A' | 1492 | 1426 | 1.08 | |||
10 | A' | 1478 | 1413 | 8.23 | |||
11 | A' | 1472 | 1408 | 2.00 | |||
12 | A' | 1426 | 1363 | 2.47 | |||
13 | A' | 1410 | 1348 | 1.84 | |||
14 | A' | 1397 | 1335 | 2.02 | |||
15 | A' | 1316 | 1258 | 7.23 | |||
16 | A' | 1172 | 1120 | 0.46 | |||
17 | A' | 1126 | 1077 | 2.23 | |||
18 | A' | 1058 | 1012 | 0.84 | |||
19 | A' | 1054 | 1008 | 0.42 | |||
20 | A' | 912 | 872 | 3.29 | |||
21 | A' | 774 | 740 | 0.17 | |||
22 | A' | 509 | 487 | 1.19 | |||
23 | A' | 347 | 332 | 0.32 | |||
24 | A' | 281 | 269 | 6.83 | |||
25 | A' | 97 | 93 | 2.13 | |||
26 | A" | 3129 | 2991 | 9.26 | |||
27 | A" | 3121 | 2984 | 62.48 | |||
28 | A" | 3098 | 2962 | 0.56 | |||
29 | A" | 3074 | 2939 | 4.27 | |||
30 | A" | 1504 | 1438 | 7.81 | |||
31 | A" | 1481 | 1416 | 7.62 | |||
32 | A" | 1333 | 1274 | 0.01 | |||
33 | A" | 1263 | 1207 | 0.03 | |||
34 | A" | 1124 | 1074 | 0.04 | |||
35 | A" | 1045 | 999 | 0.51 | |||
36 | A" | 874 | 836 | 0.62 | |||
37 | A" | 735 | 703 | 2.61 | |||
38 | A" | 405 | 387 | 0.00 | |||
39 | A" | 223 | 213 | 1.62 | |||
40 | A" | 200 | 192 | 8.51 | |||
41 | A" | 18 | 17 | 0.45 | |||
42 | A" | 143i | 137i | 0.02 |
A | B | C |
---|---|---|
0.59465 | 0.04035 | 0.03887 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.278 | -2.781 | 0.000 |
C2 | -1.816 | 2.774 | 0.000 |
C3 | 0.950 | -0.267 | 0.000 |
C4 | 0.000 | 0.841 | 0.000 |
C5 | 0.269 | -1.641 | 0.000 |
C6 | -0.817 | 1.713 | 0.000 |
H7 | 0.779 | -3.749 | 0.000 |
H8 | -2.824 | 2.358 | 0.000 |
H9 | 1.923 | -2.738 | 0.878 |
H10 | 1.923 | -2.738 | -0.878 |
H11 | -0.381 | -1.711 | -0.872 |
H12 | -0.381 | -1.711 | 0.872 |
H13 | 1.599 | -0.182 | -0.873 |
H14 | 1.599 | -0.182 | 0.873 |
H15 | -1.713 | 3.409 | 0.879 |
H16 | -1.713 | 3.409 | -0.879 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 6.3582 | 2.5353 | 3.8404 | 1.5225 | 4.9588 | 1.0896 | 6.5751 | 1.0899 | 1.0899 | 2.1582 | 2.1582 | 2.7600 | 2.7600 | 6.9305 | 6.9305 | C2 | 6.3582 | 4.1102 | 2.6521 | 4.8821 | 1.4563 | 7.0205 | 1.0904 | 6.7176 | 6.7176 | 4.7888 | 4.7888 | 4.6004 | 4.6004 | 1.0891 | 1.0891 | C3 | 2.5353 | 4.1102 | 1.4590 | 1.5331 | 2.6542 | 3.4868 | 4.5966 | 2.7972 | 2.7972 | 2.1489 | 2.1489 | 1.0916 | 1.0916 | 4.6233 | 4.6233 | C4 | 3.8404 | 2.6521 | 1.4590 | 2.4958 | 1.1958 | 4.6557 | 3.2054 | 4.1562 | 4.1562 | 2.7233 | 2.7233 | 2.0898 | 2.0898 | 3.2099 | 3.2099 | C5 | 1.5225 | 4.8821 | 1.5331 | 2.4958 | 3.5257 | 2.1696 | 5.0552 | 2.1699 | 2.1699 | 1.0900 | 1.0900 | 2.1582 | 2.1582 | 5.4954 | 5.4954 | C6 | 4.9588 | 1.4563 | 2.6542 | 1.1958 | 3.5257 | 5.6914 | 2.1071 | 5.3004 | 5.3004 | 3.5606 | 3.5606 | 3.1933 | 3.1933 | 2.1093 | 2.1093 | H7 | 1.0896 | 7.0205 | 3.4868 | 4.6557 | 2.1696 | 5.6914 | 7.0909 | 1.7609 | 1.7609 | 2.5022 | 2.5022 | 3.7629 | 3.7629 | 7.6304 | 7.6304 | H8 | 6.5751 | 1.0904 | 4.5966 | 3.2054 | 5.0552 | 2.1071 | 7.0909 | 7.0189 | 7.0189 | 4.8252 | 4.8252 | 5.1747 | 5.1747 | 1.7632 | 1.7632 | H9 | 1.0899 | 6.7176 | 2.7972 | 4.1562 | 2.1699 | 5.3004 | 1.7609 | 7.0189 | 1.7563 | 3.0698 | 2.5222 | 3.1152 | 2.5761 | 7.1415 | 7.3546 | H10 | 1.0899 | 6.7176 | 2.7972 | 4.1562 | 2.1699 | 5.3004 | 1.7609 | 7.0189 | 1.7563 | 2.5222 | 3.0698 | 2.5761 | 3.1152 | 7.3546 | 7.1415 | H11 | 2.1582 | 4.7888 | 2.1489 | 2.7233 | 1.0900 | 3.5606 | 2.5022 | 4.8252 | 3.0698 | 2.5222 | 1.7434 | 2.5019 | 3.0504 | 5.5724 | 5.2902 | H12 | 2.1582 | 4.7888 | 2.1489 | 2.7233 | 1.0900 | 3.5606 | 2.5022 | 4.8252 | 2.5222 | 3.0698 | 1.7434 | 3.0504 | 2.5019 | 5.2902 | 5.5724 | H13 | 2.7600 | 4.6004 | 1.0916 | 2.0898 | 2.1582 | 3.1933 | 3.7629 | 5.1747 | 3.1152 | 2.5761 | 2.5019 | 3.0504 | 1.7469 | 5.1905 | 4.8856 | H14 | 2.7600 | 4.6004 | 1.0916 | 2.0898 | 2.1582 | 3.1933 | 3.7629 | 5.1747 | 2.5761 | 3.1152 | 3.0504 | 2.5019 | 1.7469 | 4.8856 | 5.1905 | H15 | 6.9305 | 1.0891 | 4.6233 | 3.2099 | 5.4954 | 2.1093 | 7.6304 | 1.7632 | 7.1415 | 7.3546 | 5.5724 | 5.2902 | 5.1905 | 4.8856 | 1.7584 | H16 | 6.9305 | 1.0891 | 4.6233 | 3.2099 | 5.4954 | 2.1093 | 7.6304 | 1.7632 | 7.3546 | 7.1415 | 5.2902 | 5.5724 | 4.8856 | 5.1905 | 1.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | C3 | 112.143 | C1 | C5 | H11 | 110.308 | |
C1 | C5 | H12 | 110.308 | C2 | C6 | C4 | 179.851 | |
C3 | C4 | C6 | 177.506 | C3 | C5 | H11 | 108.840 | |
C3 | C5 | H12 | 108.840 | C4 | C3 | C5 | 113.023 | |
C4 | C3 | H13 | 109.184 | C4 | C3 | H14 | 109.184 | |
C5 | C1 | H7 | 111.239 | C5 | C1 | H9 | 111.244 | |
C5 | C1 | H10 | 111.244 | C5 | C3 | H13 | 109.471 | |
C5 | C3 | H14 | 109.471 | C6 | C2 | H8 | 110.842 | |
C6 | C2 | H15 | 111.105 | C6 | C2 | H16 | 111.105 | |
H7 | C1 | H9 | 107.788 | H7 | C1 | H10 | 107.788 | |
H8 | C2 | H15 | 107.994 | H8 | C2 | H16 | 107.994 | |
H9 | C1 | H10 | 107.354 | H11 | C5 | H12 | 106.207 | |
H13 | C3 | H14 | 106.285 | H15 | C2 | H16 | 107.657 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.281 | |||
2 | C | -0.259 | |||
3 | C | -0.175 | |||
4 | C | -0.095 | |||
5 | C | -0.146 | |||
6 | C | 0.006 | |||
7 | H | 0.096 | |||
8 | H | 0.100 | |||
9 | H | 0.084 | |||
10 | H | 0.084 | |||
11 | H | 0.095 | |||
12 | H | 0.095 | |||
13 | H | 0.098 | |||
14 | H | 0.098 | |||
15 | H | 0.100 | |||
16 | H | 0.100 |
x | y | z | Total | |
---|---|---|---|---|
-0.159 | -0.102 | 0.000 | 0.188 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.570 | -3.049 | 0.000 |
y | -3.049 | 12.958 | 0.000 |
z | 0.000 | 0.000 | 7.981 |
<r2> | 291.196 |
---|---|
(<r2>)1/2 | 17.064 |