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 | -418.501716 |
Energy at 298.15K | -418.508963 |
Nuclear repulsion energy | 403.772267 |
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' | 3501 | 3368 | 31.32 | |||
2 | A' | 3248 | 3124 | 1.15 | |||
3 | A' | 3228 | 3106 | 6.69 | |||
4 | A' | 3217 | 3095 | 10.86 | |||
5 | A' | 3207 | 3085 | 10.22 | |||
6 | A' | 3195 | 3073 | 0.38 | |||
7 | A' | 1763 | 1696 | 196.83 | |||
8 | A' | 1637 | 1575 | 13.26 | |||
9 | A' | 1616 | 1555 | 5.57 | |||
10 | A' | 1543 | 1485 | 2.71 | |||
11 | A' | 1509 | 1451 | 15.44 | |||
12 | A' | 1397 | 1344 | 83.57 | |||
13 | A' | 1382 | 1329 | 11.99 | |||
14 | A' | 1332 | 1282 | 3.35 | |||
15 | A' | 1238 | 1191 | 2.70 | |||
16 | A' | 1231 | 1184 | 0.61 | |||
17 | A' | 1195 | 1150 | 135.44 | |||
18 | A' | 1123 | 1080 | 14.27 | |||
19 | A' | 1071 | 1030 | 168.54 | |||
20 | A' | 1061 | 1021 | 60.60 | |||
21 | A' | 1035 | 995 | 12.84 | |||
22 | A' | 779 | 750 | 2.56 | |||
23 | A' | 659 | 634 | 0.38 | |||
24 | A' | 635 | 611 | 48.92 | |||
25 | A' | 501 | 482 | 6.10 | |||
26 | A' | 392 | 377 | 8.26 | |||
27 | A' | 218 | 209 | 1.12 | |||
28 | A" | 1050 | 1011 | 0.19 | |||
29 | A" | 1027 | 988 | 0.11 | |||
30 | A" | 985 | 948 | 2.52 | |||
31 | A" | 886 | 853 | 0.02 | |||
32 | A" | 841 | 809 | 0.42 | |||
33 | A" | 735 | 707 | 144.63 | |||
34 | A" | 734 | 706 | 10.07 | |||
35 | A" | 595 | 572 | 97.86 | |||
36 | A" | 443 | 426 | 12.37 | |||
37 | A" | 433 | 416 | 4.20 | |||
38 | A" | 166 | 159 | 1.63 | |||
39 | A" | 97 | 94 | 0.48 |
A | B | C |
---|---|---|
0.12741 | 0.04104 | 0.03104 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.220 | 0.000 |
C2 | 1.285 | -0.332 | 0.000 |
C3 | 1.445 | -1.715 | 0.000 |
C4 | 0.319 | -2.545 | 0.000 |
C5 | -0.965 | -1.991 | 0.000 |
C6 | -1.128 | -0.607 | 0.000 |
C7 | -0.107 | 1.694 | 0.000 |
O8 | 0.834 | 2.484 | 0.000 |
O9 | -1.426 | 2.113 | 0.000 |
H10 | 2.134 | 0.340 | 0.000 |
H11 | 2.439 | -2.147 | 0.000 |
H12 | 0.442 | -3.622 | 0.000 |
H13 | -1.834 | -2.638 | 0.000 |
H14 | -2.111 | -0.156 | 0.000 |
H15 | -1.433 | 3.108 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3989 | 2.4156 | 2.7842 | 2.4127 | 1.3990 | 1.4773 | 2.4124 | 2.3691 | 2.1374 | 3.3991 | 3.8682 | 3.3963 | 2.1445 | 3.2240 | C2 | 1.3989 | 1.3922 | 2.4148 | 2.7953 | 2.4290 | 2.4584 | 2.8522 | 3.6504 | 1.0831 | 2.1507 | 3.3965 | 3.8788 | 3.4009 | 4.3848 | C3 | 2.4156 | 1.3922 | 1.3989 | 2.4257 | 2.8021 | 3.7459 | 4.2435 | 4.7847 | 2.1680 | 1.0835 | 2.1549 | 3.4064 | 3.8831 | 5.6171 | C4 | 2.7842 | 2.4148 | 1.3989 | 1.3986 | 2.4195 | 4.2607 | 5.0558 | 4.9741 | 3.4090 | 2.1566 | 1.0840 | 2.1550 | 3.4081 | 5.9191 | C5 | 2.4127 | 2.7953 | 2.4257 | 1.3986 | 1.3939 | 3.7833 | 4.8231 | 4.1293 | 3.8779 | 3.4071 | 2.1543 | 1.0836 | 2.1635 | 5.1208 | C6 | 1.3990 | 2.4290 | 2.8021 | 2.4195 | 1.3939 | 2.5170 | 3.6611 | 2.7355 | 3.3970 | 3.8855 | 3.4001 | 2.1506 | 1.0812 | 3.7275 | C7 | 1.4773 | 2.4584 | 3.7459 | 4.2607 | 3.7833 | 2.5170 | 1.2290 | 1.3833 | 2.6181 | 4.6083 | 5.3446 | 4.6635 | 2.7274 | 1.9388 | O8 | 2.4124 | 2.8522 | 4.2435 | 5.0558 | 4.8231 | 3.6611 | 1.2290 | 2.2900 | 2.5070 | 4.9015 | 6.1191 | 5.7754 | 3.9554 | 2.3516 | O9 | 2.3691 | 3.6504 | 4.7847 | 4.9741 | 4.1293 | 2.7355 | 1.3833 | 2.2900 | 3.9763 | 5.7515 | 6.0314 | 4.7684 | 2.3701 | 0.9958 | H10 | 2.1374 | 1.0831 | 2.1680 | 3.4090 | 3.8779 | 3.3970 | 2.6181 | 2.5070 | 3.9763 | 2.5064 | 4.3089 | 4.9614 | 4.2741 | 4.5151 | H11 | 3.3991 | 2.1507 | 1.0835 | 2.1566 | 3.4071 | 3.8855 | 4.6083 | 4.9015 | 5.7515 | 2.5064 | 2.4824 | 4.3006 | 4.9665 | 6.5279 | H12 | 3.8682 | 3.3965 | 2.1549 | 1.0840 | 2.1543 | 3.4001 | 5.3446 | 6.1191 | 6.0314 | 4.3089 | 2.4824 | 2.4795 | 4.3051 | 6.9871 | H13 | 3.3963 | 3.8788 | 3.4064 | 2.1550 | 1.0836 | 2.1506 | 4.6635 | 5.7754 | 4.7684 | 4.9614 | 4.3006 | 2.4795 | 2.4975 | 5.7606 | H14 | 2.1445 | 3.4009 | 3.8831 | 3.4081 | 2.1635 | 1.0812 | 2.7274 | 3.9554 | 2.3701 | 4.2741 | 4.9665 | 4.3051 | 2.4975 | 3.3342 | H15 | 3.2240 | 4.3848 | 5.6171 | 5.9191 | 5.1208 | 3.7275 | 1.9388 | 2.3516 | 0.9958 | 4.5151 | 6.5279 | 6.9871 | 5.7606 | 3.3342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.871 | C1 | C2 | H10 | 118.335 | |
C1 | C6 | C5 | 119.507 | C1 | C6 | H14 | 119.132 | |
C1 | C7 | O8 | 125.854 | C1 | C7 | O9 | 111.783 | |
C2 | C1 | C6 | 120.487 | C2 | C1 | C7 | 117.431 | |
C2 | C3 | C4 | 119.802 | C2 | C3 | H11 | 120.108 | |
C3 | C2 | H10 | 121.794 | C3 | C4 | C5 | 120.242 | |
C3 | C4 | H12 | 119.897 | C4 | C3 | H11 | 120.090 | |
C4 | C5 | C6 | 120.092 | C4 | C5 | H13 | 119.961 | |
C5 | C4 | H12 | 119.861 | C5 | C6 | H14 | 121.361 | |
C6 | C1 | C7 | 122.082 | C6 | C5 | H13 | 119.947 | |
C7 | O9 | H15 | 108.057 | O8 | C7 | O9 | 122.363 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.099 | |||
2 | C | -0.162 | |||
3 | C | -0.185 | |||
4 | C | -0.176 | |||
5 | C | -0.183 | |||
6 | C | -0.176 | |||
7 | C | 0.653 | |||
8 | O | -0.492 | |||
9 | O | -0.565 | |||
10 | H | 0.216 | |||
11 | H | 0.195 | |||
12 | H | 0.195 | |||
13 | H | 0.194 | |||
14 | H | 0.216 | |||
15 | H | 0.368 |
x | y | z | Total | |
---|---|---|---|---|
-1.103 | -1.208 | 0.000 | 1.635 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.815 | -0.386 | 0.000 |
y | -0.386 | 14.888 | 0.000 |
z | 0.000 | 0.000 | 2.907 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |