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 | -309.432008 |
Energy at 298.15K | -309.439909 |
Nuclear repulsion energy | 319.973229 |
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' | 3282 | 3130 | 20.05 | |||
2 | A' | 3246 | 3096 | 17.64 | |||
3 | A' | 3232 | 3083 | 39.28 | |||
4 | A' | 3223 | 3074 | 12.18 | |||
5 | A' | 3213 | 3064 | 1.29 | |||
6 | A' | 3205 | 3057 | 9.52 | |||
7 | A' | 3194 | 3046 | 2.10 | |||
8 | A' | 3172 | 3025 | 18.67 | |||
9 | A' | 1734 | 1653 | 8.40 | |||
10 | A' | 1685 | 1607 | 1.68 | |||
11 | A' | 1659 | 1582 | 2.39 | |||
12 | A' | 1562 | 1490 | 12.98 | |||
13 | A' | 1520 | 1450 | 3.14 | |||
14 | A' | 1501 | 1431 | 9.02 | |||
15 | A' | 1401 | 1336 | 1.16 | |||
16 | A' | 1396 | 1331 | 2.33 | |||
17 | A' | 1355 | 1293 | 1.32 | |||
18 | A' | 1265 | 1206 | 2.95 | |||
19 | A' | 1237 | 1180 | 0.44 | |||
20 | A' | 1221 | 1164 | 0.15 | |||
21 | A' | 1144 | 1091 | 3.80 | |||
22 | A' | 1085 | 1035 | 1.06 | |||
23 | A' | 1064 | 1015 | 6.91 | |||
24 | A' | 1036 | 989 | 0.07 | |||
25 | A' | 805 | 767 | 0.21 | |||
26 | A' | 646 | 616 | 0.03 | |||
27 | A' | 575 | 549 | 4.03 | |||
28 | A' | 459 | 437 | 0.09 | |||
29 | A' | 257 | 245 | 0.46 | |||
30 | A" | 1056 | 1007 | 14.32 | |||
31 | A" | 1035 | 987 | 0.91 | |||
32 | A" | 1007 | 960 | 0.14 | |||
33 | A" | 968 | 923 | 60.21 | |||
34 | A" | 957 | 912 | 2.96 | |||
35 | A" | 878 | 837 | 0.39 | |||
36 | A" | 821 | 783 | 41.83 | |||
37 | A" | 728 | 694 | 43.95 | |||
38 | A" | 669 | 638 | 0.10 | |||
39 | A" | 452 | 431 | 7.54 | |||
40 | A" | 418 | 399 | 0.38 | |||
41 | A" | 209 | 200 | 2.04 | |||
42 | A" | 33 | 31 | 0.00 |
A | B | C |
---|---|---|
0.17312 | 0.05143 | 0.03965 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.559 | 0.000 |
C2 | -1.009 | -0.419 | 0.000 |
C3 | -0.689 | -1.772 | 0.000 |
C4 | 0.646 | -2.182 | 0.000 |
C5 | 1.659 | -1.225 | 0.000 |
C6 | 1.336 | 0.130 | 0.000 |
C7 | -0.276 | 2.001 | 0.000 |
C8 | -1.473 | 2.602 | 0.000 |
H9 | -2.050 | -0.117 | 0.000 |
H10 | -1.483 | -2.510 | 0.000 |
H11 | 0.891 | -3.238 | 0.000 |
H12 | 2.698 | -1.532 | 0.000 |
H13 | 2.127 | 0.873 | 0.000 |
H14 | 0.614 | 2.628 | 0.000 |
H15 | -1.555 | 3.682 | 0.000 |
H16 | -2.407 | 2.051 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4050 | 2.4307 | 2.8167 | 2.4359 | 1.4033 | 1.4682 | 2.5180 | 2.1589 | 3.4088 | 3.9005 | 3.4138 | 2.1503 | 2.1578 | 3.4885 | 2.8319 | C2 | 1.4050 | 1.3906 | 2.4187 | 2.7868 | 2.4082 | 2.5284 | 3.0556 | 1.0840 | 2.1447 | 3.4000 | 3.8707 | 3.3917 | 3.4518 | 4.1366 | 2.8379 | C3 | 2.4307 | 1.3906 | 1.3966 | 2.4104 | 2.7778 | 3.7956 | 4.4431 | 2.1427 | 1.0841 | 2.1555 | 3.3954 | 3.8632 | 4.5885 | 5.5220 | 4.1913 | C4 | 2.8167 | 2.4187 | 1.3966 | 1.3937 | 2.4130 | 4.2841 | 5.2322 | 3.3964 | 2.1537 | 1.0838 | 2.1525 | 3.3952 | 4.8102 | 6.2637 | 5.2196 | C5 | 2.4359 | 2.7868 | 2.4104 | 1.3937 | 1.3925 | 3.7616 | 4.9443 | 3.8707 | 3.3941 | 2.1547 | 1.0839 | 2.1491 | 3.9915 | 5.8655 | 5.2212 | C6 | 1.4033 | 2.4082 | 2.7778 | 2.4130 | 1.3925 | 2.4699 | 3.7414 | 3.3952 | 3.8619 | 3.3972 | 2.1489 | 1.0854 | 2.6001 | 4.5800 | 4.2074 | C7 | 1.4682 | 2.5284 | 3.7956 | 4.2841 | 3.7616 | 2.4699 | 1.3389 | 2.7632 | 4.6702 | 5.3678 | 4.6185 | 2.6551 | 1.0886 | 2.1121 | 2.1317 | C8 | 2.5180 | 3.0556 | 4.4431 | 5.2322 | 4.9443 | 3.7414 | 1.3389 | 2.7794 | 5.1120 | 6.3000 | 5.8723 | 3.9937 | 2.0871 | 1.0833 | 1.0846 | H9 | 2.1589 | 1.0840 | 2.1427 | 3.3964 | 3.8707 | 3.3952 | 2.7632 | 2.7794 | 2.4597 | 4.2885 | 4.9546 | 4.2931 | 3.8254 | 3.8309 | 2.1973 | H10 | 3.4088 | 2.1447 | 1.0841 | 2.1537 | 3.3941 | 3.8619 | 4.6702 | 5.1120 | 2.4597 | 2.4826 | 4.2935 | 4.9473 | 5.5494 | 6.1925 | 4.6542 | H11 | 3.9005 | 3.4000 | 2.1555 | 1.0838 | 2.1547 | 3.3972 | 5.3678 | 6.3000 | 4.2885 | 2.4826 | 2.4850 | 4.2927 | 5.8724 | 7.3396 | 6.2332 | H12 | 3.4138 | 3.8707 | 3.3954 | 2.1525 | 1.0839 | 2.1489 | 4.6185 | 5.8723 | 4.9546 | 4.2935 | 2.4850 | 2.4717 | 4.6527 | 6.7289 | 6.2372 | H13 | 2.1503 | 3.3917 | 3.8632 | 3.3952 | 2.1491 | 1.0854 | 2.6551 | 3.9937 | 4.2931 | 4.9473 | 4.2927 | 2.4717 | 2.3172 | 4.6318 | 4.6851 | H14 | 2.1578 | 3.4518 | 4.5885 | 4.8102 | 3.9915 | 2.6001 | 1.0886 | 2.0871 | 3.8254 | 5.5494 | 5.8724 | 4.6527 | 2.3172 | 2.4122 | 3.0759 | H15 | 3.4885 | 4.1366 | 5.5220 | 6.2637 | 5.8655 | 4.5800 | 2.1121 | 1.0833 | 3.8309 | 6.1925 | 7.3396 | 6.7289 | 4.6318 | 2.4122 | 1.8397 | H16 | 2.8319 | 2.8379 | 4.1913 | 5.2196 | 5.2212 | 4.2074 | 2.1317 | 1.0846 | 2.1973 | 4.6542 | 6.2332 | 6.2372 | 4.6851 | 3.0759 | 1.8397 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.794 | C1 | C2 | H9 | 119.750 | |
C1 | C6 | C5 | 121.216 | C1 | C6 | H13 | 118.993 | |
C1 | C7 | C8 | 127.475 | C1 | C7 | H14 | 114.301 | |
C2 | C1 | C6 | 118.081 | C2 | C1 | C7 | 123.268 | |
C2 | C3 | C4 | 120.403 | C2 | C3 | H10 | 119.631 | |
C3 | C2 | H9 | 119.456 | C3 | C4 | C5 | 119.502 | |
C3 | C4 | H11 | 120.159 | C4 | C3 | H10 | 119.966 | |
C4 | C5 | C6 | 120.004 | C4 | C5 | H12 | 120.119 | |
C5 | C4 | H11 | 120.339 | C5 | C6 | H13 | 119.791 | |
C6 | C1 | C7 | 118.652 | C6 | C5 | H12 | 119.877 | |
C7 | C8 | H15 | 121.023 | C7 | C8 | H16 | 122.853 | |
C8 | C7 | H14 | 118.225 | H15 | C8 | H16 | 116.125 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.043 | |||
2 | C | -0.151 | |||
3 | C | -0.161 | |||
4 | C | -0.146 | |||
5 | C | -0.156 | |||
6 | C | -0.184 | |||
7 | C | -0.115 | |||
8 | C | -0.337 | |||
9 | H | 0.152 | |||
10 | H | 0.153 | |||
11 | H | 0.153 | |||
12 | H | 0.154 | |||
13 | H | 0.153 | |||
14 | H | 0.145 | |||
15 | H | 0.148 | |||
16 | H | 0.146 |
x | y | z | Total | |
---|---|---|---|---|
0.077 | -0.148 | 0.000 | 0.167 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.146 | -2.630 | 0.000 |
y | -2.630 | 17.135 | 0.000 |
z | 0.000 | 0.000 | 3.677 |
<r2> | 276.567 |
---|---|
(<r2>)1/2 | 16.630 |