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 | -420.705447 |
Energy at 298.15K | -420.712645 |
Nuclear repulsion energy | 402.473334 |
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' | 3629 | 3492 | 49.39 | |||
2 | A' | 3250 | 3127 | 3.01 | |||
3 | A' | 3237 | 3114 | 8.51 | |||
4 | A' | 3223 | 3100 | 20.10 | |||
5 | A' | 3211 | 3089 | 15.81 | |||
6 | A' | 3198 | 3077 | 0.62 | |||
7 | A' | 1727 | 1661 | 266.03 | |||
8 | A' | 1664 | 1600 | 19.23 | |||
9 | A' | 1638 | 1576 | 12.83 | |||
10 | A' | 1552 | 1493 | 3.61 | |||
11 | A' | 1510 | 1453 | 16.88 | |||
12 | A' | 1389 | 1337 | 100.28 | |||
13 | A' | 1386 | 1334 | 23.11 | |||
14 | A' | 1376 | 1323 | 2.31 | |||
15 | A' | 1238 | 1191 | 4.11 | |||
16 | A' | 1225 | 1178 | 0.47 | |||
17 | A' | 1201 | 1155 | 144.65 | |||
18 | A' | 1129 | 1086 | 11.79 | |||
19 | A' | 1083 | 1042 | 164.50 | |||
20 | A' | 1060 | 1020 | 73.44 | |||
21 | A' | 1036 | 996 | 1.04 | |||
22 | A' | 781 | 751 | 1.78 | |||
23 | A' | 650 | 626 | 0.99 | |||
24 | A' | 634 | 610 | 48.71 | |||
25 | A' | 502 | 483 | 7.03 | |||
26 | A' | 388 | 373 | 8.58 | |||
27 | A' | 216 | 207 | 1.16 | |||
28 | A" | 1047 | 1008 | 0.29 | |||
29 | A" | 1022 | 983 | 0.05 | |||
30 | A" | 988 | 950 | 3.29 | |||
31 | A" | 891 | 857 | 0.02 | |||
32 | A" | 831 | 799 | 6.12 | |||
33 | A" | 730 | 702 | 130.71 | |||
34 | A" | 716 | 688 | 18.19 | |||
35 | A" | 615 | 592 | 111.46 | |||
36 | A" | 444 | 427 | 9.77 | |||
37 | A" | 426 | 409 | 0.53 | |||
38 | A" | 164 | 157 | 0.57 | |||
39 | A" | 77 | 74 | 0.83 |
A | B | C |
---|---|---|
0.12724 | 0.04059 | 0.03077 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.223 | 0.000 |
C2 | 1.296 | -0.323 | 0.000 |
C3 | 1.469 | -1.707 | 0.000 |
C4 | 0.351 | -2.553 | 0.000 |
C5 | -0.941 | -2.011 | 0.000 |
C6 | -1.120 | -0.626 | 0.000 |
C7 | -0.136 | 1.692 | 0.000 |
O8 | 0.800 | 2.504 | 0.000 |
O9 | -1.452 | 2.120 | 0.000 |
H10 | 2.145 | 0.351 | 0.000 |
H11 | 2.469 | -2.127 | 0.000 |
H12 | 0.487 | -3.630 | 0.000 |
H13 | -1.805 | -2.667 | 0.000 |
H14 | -2.114 | -0.195 | 0.000 |
H15 | -1.476 | 3.100 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4058 | 2.4257 | 2.7980 | 2.4240 | 1.4056 | 1.4755 | 2.4174 | 2.3884 | 2.1491 | 3.4091 | 3.8835 | 3.4074 | 2.1547 | 3.2336 | C2 | 1.4058 | 1.3954 | 2.4218 | 2.8021 | 2.4350 | 2.4718 | 2.8702 | 3.6760 | 1.0842 | 2.1528 | 3.4046 | 3.8871 | 3.4118 | 4.4042 | C3 | 2.4257 | 1.3954 | 1.4016 | 2.4289 | 2.8062 | 3.7594 | 4.2645 | 4.8141 | 2.1662 | 1.0849 | 2.1590 | 3.4118 | 3.8890 | 5.6377 | C4 | 2.7980 | 2.4218 | 1.4016 | 1.4010 | 2.4247 | 4.2729 | 5.0770 | 5.0082 | 3.4131 | 2.1604 | 1.0855 | 2.1593 | 3.4113 | 5.9408 | C5 | 2.4240 | 2.8021 | 2.4289 | 1.4010 | 1.3968 | 3.7896 | 4.8392 | 4.1620 | 3.8861 | 3.4121 | 2.1583 | 1.0850 | 2.1622 | 5.1390 | C6 | 1.4056 | 2.4350 | 2.8062 | 2.4247 | 1.3968 | 2.5183 | 3.6721 | 2.7652 | 3.4086 | 3.8911 | 3.4069 | 2.1530 | 1.0829 | 3.7427 | C7 | 1.4755 | 2.4718 | 3.7594 | 4.2729 | 3.7896 | 2.5183 | 1.2392 | 1.3833 | 2.6467 | 4.6236 | 5.3584 | 4.6678 | 2.7333 | 1.9435 | O8 | 2.4174 | 2.8702 | 4.2645 | 5.0770 | 4.8392 | 3.6721 | 1.2392 | 2.2842 | 2.5395 | 4.9235 | 6.1422 | 5.7903 | 3.9716 | 2.3524 | O9 | 2.3884 | 3.6760 | 4.8141 | 5.0082 | 4.1620 | 2.7652 | 1.3833 | 2.2842 | 4.0085 | 5.7803 | 6.0674 | 4.7996 | 2.4070 | 0.9808 | H10 | 2.1491 | 1.0842 | 2.1662 | 3.4131 | 3.8861 | 3.4086 | 2.6467 | 2.5395 | 4.0085 | 2.4992 | 4.3122 | 4.9711 | 4.2939 | 4.5467 | H11 | 3.4091 | 2.1528 | 1.0849 | 2.1604 | 3.4121 | 3.8911 | 4.6236 | 4.9235 | 5.7803 | 2.4992 | 2.4876 | 4.3083 | 4.9739 | 6.5492 | H12 | 3.8835 | 3.4046 | 2.1590 | 1.0855 | 2.1583 | 3.4069 | 5.3584 | 6.1422 | 6.0674 | 4.3122 | 2.4876 | 2.4858 | 4.3084 | 7.0102 | H13 | 3.4074 | 3.8871 | 3.4118 | 2.1593 | 1.0850 | 2.1530 | 4.6678 | 5.7903 | 4.7996 | 4.9711 | 4.3083 | 2.4858 | 2.4915 | 5.7764 | H14 | 2.1547 | 3.4118 | 3.8890 | 3.4113 | 2.1622 | 1.0829 | 2.7333 | 3.9716 | 2.4070 | 4.2939 | 4.9739 | 4.3084 | 2.4915 | 3.3559 | H15 | 3.2336 | 4.4042 | 5.6377 | 5.9408 | 5.1390 | 3.7427 | 1.9435 | 2.3524 | 0.9808 | 4.5467 | 6.5492 | 7.0102 | 5.7764 | 3.3559 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.980 | C1 | C2 | H10 | 118.761 | |
C1 | C6 | C5 | 119.757 | C1 | C6 | H14 | 119.394 | |
C1 | C7 | O8 | 125.653 | C1 | C7 | O9 | 113.290 | |
C2 | C1 | C6 | 120.013 | C2 | C1 | C7 | 118.138 | |
C2 | C3 | C4 | 119.967 | C2 | C3 | H11 | 119.921 | |
C3 | C2 | H10 | 121.259 | C3 | C4 | C5 | 120.145 | |
C3 | C4 | H12 | 119.936 | C4 | C3 | H11 | 120.112 | |
C4 | C5 | C6 | 120.140 | C4 | C5 | H13 | 120.049 | |
C5 | C4 | H12 | 119.919 | C5 | C6 | H14 | 120.849 | |
C6 | C1 | C7 | 121.849 | C6 | C5 | H13 | 119.811 | |
C7 | O9 | H15 | 109.406 | O8 | C7 | O9 | 121.057 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.048 | |||
2 | C | -0.122 | |||
3 | C | -0.138 | |||
4 | C | -0.106 | |||
5 | C | -0.139 | |||
6 | C | -0.112 | |||
7 | C | 0.416 | |||
8 | O | -0.414 | |||
9 | O | -0.568 | |||
10 | H | 0.169 | |||
11 | H | 0.137 | |||
12 | H | 0.136 | |||
13 | H | 0.135 | |||
14 | H | 0.169 | |||
15 | H | 0.389 |
x | y | z | Total | |
---|---|---|---|---|
-1.113 | -1.782 | 0.000 | 2.101 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.485 | -0.343 | 0.000 |
y | -0.343 | 15.842 | 0.000 |
z | 0.000 | 0.000 | 3.583 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |