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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -345.837409 |
Energy at 298.15K | -345.845877 |
HF Energy | -345.837409 |
Nuclear repulsion energy | 297.501620 |
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 | 3176 | 3043 | 5.25 | |||
2 | A | 3119 | 2989 | 3.38 | |||
3 | A | 3095 | 2965 | 1.78 | |||
4 | A | 3054 | 2926 | 0.43 | |||
5 | A | 1828 | 1751 | 21.21 | |||
6 | A | 1477 | 1415 | 11.51 | |||
7 | A | 1472 | 1410 | 13.32 | |||
8 | A | 1457 | 1396 | 6.85 | |||
9 | A | 1389 | 1331 | 6.42 | |||
10 | A | 1281 | 1227 | 20.25 | |||
11 | A | 1145 | 1097 | 1.28 | |||
12 | A | 1081 | 1035 | 0.77 | |||
13 | A | 942 | 903 | 0.90 | |||
14 | A | 798 | 765 | 0.11 | |||
15 | A | 631 | 604 | 1.53 | |||
16 | A | 492 | 471 | 6.28 | |||
17 | A | 322 | 308 | 0.87 | |||
18 | A | 168 | 161 | 0.00 | |||
19 | A | 143 | 137 | 0.95 | |||
20 | A | 58 | 55 | 8.48 | |||
21 | B | 3176 | 3043 | 6.43 | |||
22 | B | 3165 | 3033 | 4.33 | |||
23 | B | 3119 | 2988 | 0.03 | |||
24 | B | 3054 | 2926 | 1.42 | |||
25 | B | 1797 | 1722 | 390.94 | |||
26 | B | 1472 | 1410 | 0.63 | |||
27 | B | 1463 | 1402 | 27.59 | |||
28 | B | 1387 | 1329 | 97.90 | |||
29 | B | 1256 | 1203 | 136.34 | |||
30 | B | 1199 | 1148 | 152.36 | |||
31 | B | 1063 | 1018 | 5.72 | |||
32 | B | 996 | 954 | 1.35 | |||
33 | B | 901 | 863 | 21.88 | |||
34 | B | 818 | 783 | 10.62 | |||
35 | B | 552 | 528 | 26.92 | |||
36 | B | 503 | 482 | 1.59 | |||
37 | B | 408 | 391 | 2.49 | |||
38 | B | 168 | 161 | 0.09 | |||
39 | B | 50 | 48 | 12.21 |
A | B | C |
---|---|---|
0.13948 | 0.06553 | 0.05166 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.997 |
C2 | 0.000 | 1.233 | 0.099 |
C3 | 0.000 | -1.233 | 0.099 |
C4 | -1.346 | 1.754 | -0.305 |
C5 | 1.346 | -1.754 | -0.305 |
O6 | 1.036 | 1.720 | -0.276 |
O7 | -1.036 | -1.720 | -0.276 |
H8 | -0.897 | -0.031 | 1.612 |
H9 | 0.897 | 0.031 | 1.612 |
H10 | -1.243 | 2.527 | -1.061 |
H11 | -1.968 | 0.935 | -0.671 |
H12 | -1.852 | 2.164 | 0.572 |
H13 | 1.243 | -2.527 | -1.061 |
H14 | 1.968 | -0.935 | -0.671 |
H15 | 1.852 | -2.164 | 0.572 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5247 | 1.5247 | 2.5656 | 2.5656 | 2.3775 | 2.3775 | 1.0878 | 1.0878 | 3.4872 | 2.7435 | 2.8792 | 3.4872 | 2.7435 | 2.8792 | C2 | 1.5247 | 2.4652 | 1.4992 | 3.3007 | 1.2052 | 3.1519 | 2.1653 | 2.1295 | 2.1364 | 2.1341 | 2.1259 | 4.1258 | 3.0271 | 3.8971 | C3 | 1.5247 | 2.4652 | 3.3007 | 1.4992 | 3.1519 | 1.2052 | 2.1295 | 2.1653 | 4.1258 | 3.0271 | 3.8971 | 2.1364 | 2.1341 | 2.1259 | C4 | 2.5656 | 1.4992 | 3.3007 | 4.4220 | 2.3832 | 3.4879 | 2.6572 | 3.4164 | 1.0861 | 1.0914 | 1.0922 | 5.0593 | 4.2833 | 5.1326 | C5 | 2.5656 | 3.3007 | 1.4992 | 4.4220 | 3.4879 | 2.3832 | 3.4164 | 2.6572 | 5.0593 | 4.2833 | 5.1326 | 1.0861 | 1.0914 | 1.0922 | O6 | 2.3775 | 1.2052 | 3.1519 | 2.3832 | 3.4879 | 4.0166 | 3.2197 | 2.5367 | 2.5417 | 3.1303 | 3.0424 | 4.3238 | 2.8413 | 4.0583 | O7 | 2.3775 | 3.1519 | 1.2052 | 3.4879 | 2.3832 | 4.0166 | 2.5367 | 3.2197 | 4.3238 | 2.8413 | 4.0583 | 2.5417 | 3.1303 | 3.0424 | H8 | 1.0878 | 2.1653 | 2.1295 | 2.6572 | 3.4164 | 3.2197 | 2.5367 | 1.7945 | 3.7153 | 2.7000 | 2.6094 | 4.2362 | 3.7726 | 3.6305 | H9 | 1.0878 | 2.1295 | 2.1653 | 3.4164 | 2.6572 | 2.5367 | 3.2197 | 1.7945 | 4.2362 | 3.7726 | 3.6305 | 3.7153 | 2.7000 | 2.6094 | H10 | 3.4872 | 2.1364 | 4.1258 | 1.0861 | 5.0593 | 2.5417 | 4.3238 | 3.7153 | 4.2362 | 1.7923 | 1.7804 | 5.6314 | 4.7372 | 5.8516 | H11 | 2.7435 | 2.1341 | 3.0271 | 1.0914 | 4.2833 | 3.1303 | 2.8413 | 2.7000 | 3.7726 | 1.7923 | 1.7521 | 4.7372 | 4.3573 | 5.0730 | H12 | 2.8792 | 2.1259 | 3.8971 | 1.0922 | 5.1326 | 3.0424 | 4.0583 | 2.6094 | 3.6305 | 1.7804 | 1.7521 | 5.8516 | 5.0730 | 5.6957 | H13 | 3.4872 | 4.1258 | 2.1364 | 5.0593 | 1.0861 | 4.3238 | 2.5417 | 4.2362 | 3.7153 | 5.6314 | 4.7372 | 5.8516 | 1.7923 | 1.7804 | H14 | 2.7435 | 3.0271 | 2.1341 | 4.2833 | 1.0914 | 2.8413 | 3.1303 | 3.7726 | 2.7000 | 4.7372 | 4.3573 | 5.0730 | 1.7923 | 1.7521 | H15 | 2.8792 | 3.8971 | 2.1259 | 5.1326 | 1.0922 | 4.0583 | 3.0424 | 3.6305 | 2.6094 | 5.8516 | 5.0730 | 5.6957 | 1.7804 | 1.7521 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 116.082 | C1 | C2 | O6 | 120.682 | |
C1 | C3 | C5 | 116.082 | C1 | C3 | O7 | 120.682 | |
C2 | C1 | C3 | 107.891 | C2 | C1 | H8 | 110.849 | |
C2 | C1 | H9 | 108.035 | C2 | C4 | H10 | 110.436 | |
C2 | C4 | H11 | 109.938 | C2 | C4 | H12 | 109.231 | |
C3 | C1 | H8 | 108.035 | C3 | C1 | H9 | 110.849 | |
C3 | C5 | H13 | 110.436 | C3 | C5 | H14 | 109.938 | |
C3 | C5 | H15 | 109.231 | C4 | C2 | O6 | 123.211 | |
C5 | C3 | O7 | 123.211 | H8 | C1 | H9 | 111.144 | |
H10 | C4 | H11 | 110.796 | H10 | C4 | H12 | 109.638 | |
H11 | C4 | H12 | 106.720 | H13 | C5 | H14 | 110.796 | |
H13 | C5 | H15 | 109.638 | H14 | C5 | H15 | 106.720 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.048 | |||
2 | C | 0.665 | |||
3 | C | 0.665 | |||
4 | C | -0.605 | |||
5 | C | -0.605 | |||
6 | O | -0.849 | |||
7 | O | -0.849 | |||
8 | H | 0.163 | |||
9 | H | 0.163 | |||
10 | H | 0.196 | |||
11 | H | 0.228 | |||
12 | H | 0.225 | |||
13 | H | 0.196 | |||
14 | H | 0.228 | |||
15 | H | 0.225 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.558 | 1.558 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.702 | -0.317 | 0.000 |
y | -0.317 | 10.915 | 0.000 |
z | 0.000 | 0.000 | 8.273 |
<r2> | 229.079 |
---|---|
(<r2>)1/2 | 15.135 |