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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.057371 |
Energy at 298.15K | -233.066748 |
Nuclear repulsion energy | 207.348516 |
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 | 3230 | 2934 | 15.51 | |||
2 | A | 3230 | 2934 | 15.49 | |||
3 | A | 3217 | 2923 | 96.93 | |||
4 | A | 3213 | 2919 | 56.45 | |||
5 | A | 3192 | 2901 | 0.23 | |||
6 | A | 3177 | 2887 | 0.98 | |||
7 | A | 3170 | 2880 | 36.72 | |||
8 | A | 3167 | 2877 | 46.26 | |||
9 | A | 3160 | 2872 | 12.63 | |||
10 | A | 3148 | 2861 | 29.04 | |||
11 | A | 2526 | 2296 | 0.04 | |||
12 | A | 1627 | 1478 | 5.65 | |||
13 | A | 1614 | 1467 | 6.32 | |||
14 | A | 1610 | 1463 | 0.60 | |||
15 | A | 1602 | 1456 | 2.58 | |||
16 | A | 1600 | 1454 | 7.50 | |||
17 | A | 1600 | 1454 | 7.38 | |||
18 | A | 1539 | 1398 | 1.04 | |||
19 | A | 1537 | 1397 | 5.18 | |||
20 | A | 1515 | 1377 | 2.79 | |||
21 | A | 1431 | 1300 | 0.10 | |||
22 | A | 1420 | 1290 | 14.51 | |||
23 | A | 1365 | 1240 | 0.00 | |||
24 | A | 1221 | 1110 | 0.16 | |||
25 | A | 1207 | 1097 | 2.21 | |||
26 | A | 1197 | 1088 | 0.04 | |||
27 | A | 1152 | 1046 | 0.00 | |||
28 | A | 1152 | 1046 | 0.00 | |||
29 | A | 1101 | 1000 | 1.68 | |||
30 | A | 954 | 867 | 2.40 | |||
31 | A | 941 | 855 | 0.49 | |||
32 | A | 804 | 731 | 0.24 | |||
33 | A | 796 | 723 | 1.28 | |||
34 | A | 560 | 509 | 1.05 | |||
35 | A | 477 | 433 | 0.00 | |||
36 | A | 370 | 337 | 1.17 | |||
37 | A | 307 | 279 | 7.18 | |||
38 | A | 258 | 234 | 0.26 | |||
39 | A | 236 | 215 | 10.73 | |||
40 | A | 111 | 100 | 2.18 | |||
41 | A | 89 | 81 | 0.41 | |||
42 | A | 21 | 19 | 0.00 |
A | B | C |
---|---|---|
0.60962 | 0.04015 | 0.03873 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 3.068 | 0.157 | -0.000 |
C2 | -3.321 | 0.279 | -0.000 |
C3 | 0.680 | -0.699 | 0.000 |
C4 | -0.750 | -0.358 | 0.000 |
C5 | 1.591 | 0.533 | 0.000 |
C6 | -1.898 | -0.072 | 0.000 |
H7 | 3.694 | 1.042 | -0.000 |
H8 | -3.449 | 1.354 | -0.001 |
H9 | 3.325 | -0.429 | -0.876 |
H10 | 3.325 | -0.429 | 0.876 |
H11 | 1.364 | 1.140 | 0.870 |
H12 | 1.363 | 1.140 | -0.869 |
H13 | 0.893 | -1.311 | 0.870 |
H14 | 0.893 | -1.311 | -0.870 |
H15 | -3.814 | -0.121 | -0.877 |
H16 | -3.813 | -0.120 | 0.877 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 6.3907 | 2.5376 | 3.8528 | 1.5246 | 4.9713 | 1.0837 | 6.6268 | 1.0851 | 1.0851 | 2.1512 | 2.1512 | 2.7647 | 2.7647 | 6.9432 | 6.9431 | C2 | 6.3907 | 4.1186 | 2.6492 | 4.9184 | 1.4662 | 7.0562 | 1.0825 | 6.7412 | 6.7413 | 4.8418 | 4.8418 | 4.5880 | 4.5879 | 1.0825 | 1.0825 | C3 | 2.5376 | 4.1186 | 1.4694 | 1.5318 | 2.6524 | 3.4809 | 4.6112 | 2.8002 | 2.8001 | 2.1457 | 2.1457 | 1.0850 | 1.0850 | 4.6143 | 4.6143 | C4 | 3.8528 | 2.6492 | 1.4694 | 2.5043 | 1.1831 | 4.6589 | 3.1969 | 4.1688 | 4.1688 | 2.7324 | 2.7324 | 2.0892 | 2.0892 | 3.1957 | 3.1957 | C5 | 1.5246 | 4.9184 | 1.5318 | 2.5043 | 3.5402 | 2.1639 | 5.1066 | 2.1682 | 2.1681 | 1.0845 | 1.0845 | 2.1546 | 2.1546 | 5.5139 | 5.5136 | C6 | 4.9713 | 1.4662 | 2.6524 | 1.1831 | 3.5402 | 5.7011 | 2.1074 | 5.3079 | 5.3079 | 3.5859 | 3.5858 | 3.1754 | 3.1753 | 2.1078 | 2.1077 | H7 | 1.0837 | 7.0562 | 3.4809 | 4.6589 | 2.1639 | 5.7011 | 7.1499 | 1.7515 | 1.7515 | 2.4889 | 2.4889 | 3.7599 | 3.7599 | 7.6473 | 7.6471 | H8 | 6.6268 | 1.0825 | 4.6112 | 3.1969 | 5.1066 | 2.1074 | 7.1499 | 7.0599 | 7.0600 | 4.8957 | 4.8955 | 5.1694 | 5.1691 | 1.7542 | 1.7542 | H9 | 1.0851 | 6.7412 | 2.8002 | 4.1688 | 2.1682 | 5.3079 | 1.7515 | 7.0599 | 1.7528 | 3.0588 | 2.5116 | 3.1212 | 2.5870 | 7.1455 | 7.3574 | H10 | 1.0851 | 6.7413 | 2.8001 | 4.1688 | 2.1681 | 5.3079 | 1.7515 | 7.0600 | 1.7528 | 2.5116 | 3.0588 | 2.5870 | 3.1212 | 7.3575 | 7.1454 | H11 | 2.1512 | 4.8418 | 2.1457 | 2.7324 | 1.0845 | 3.5859 | 2.4889 | 4.8957 | 3.0588 | 2.5116 | 1.7390 | 2.4956 | 3.0419 | 5.6074 | 5.3281 | H12 | 2.1512 | 4.8418 | 2.1457 | 2.7324 | 1.0845 | 3.5858 | 2.4889 | 4.8955 | 2.5116 | 3.0588 | 1.7390 | 3.0419 | 2.4955 | 5.3284 | 5.6071 | H13 | 2.7647 | 4.5880 | 1.0850 | 2.0892 | 2.1546 | 3.1754 | 3.7599 | 5.1694 | 3.1212 | 2.5870 | 2.4956 | 3.0419 | 1.7397 | 5.1599 | 4.8552 | H14 | 2.7647 | 4.5879 | 1.0850 | 2.0892 | 2.1546 | 3.1753 | 3.7599 | 5.1691 | 2.5870 | 3.1212 | 3.0419 | 2.4955 | 1.7397 | 4.8551 | 5.1600 | H15 | 6.9432 | 1.0825 | 4.6143 | 3.1957 | 5.5139 | 2.1078 | 7.6473 | 1.7542 | 7.1455 | 7.3575 | 5.6074 | 5.3284 | 5.1599 | 4.8551 | 1.7544 | H16 | 6.9431 | 1.0825 | 4.6143 | 3.1957 | 5.5136 | 2.1077 | 7.6471 | 1.7542 | 7.3574 | 7.1454 | 5.3281 | 5.6071 | 4.8552 | 5.1600 | 1.7544 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | C3 | 112.247 | C1 | C5 | H11 | 109.926 | |
C1 | C5 | H12 | 109.924 | C2 | C6 | C4 | 179.825 | |
C3 | C4 | C6 | 179.382 | C3 | C5 | H11 | 108.994 | |
C3 | C5 | H12 | 108.993 | C4 | C3 | C5 | 113.093 | |
C4 | C3 | H13 | 108.818 | C4 | C3 | H14 | 108.816 | |
C5 | C1 | H7 | 110.987 | C5 | C1 | H9 | 111.247 | |
C5 | C1 | H10 | 111.244 | C5 | C3 | H13 | 109.660 | |
C5 | C3 | H14 | 109.659 | C6 | C2 | H8 | 110.651 | |
C6 | C2 | H15 | 110.683 | C6 | C2 | H16 | 110.681 | |
H7 | C1 | H9 | 107.726 | H7 | C1 | H10 | 107.727 | |
H8 | C2 | H15 | 108.237 | H8 | C2 | H16 | 108.237 | |
H9 | C1 | H10 | 107.743 | H11 | C5 | H12 | 106.589 | |
H13 | C3 | H14 | 106.581 | H15 | C2 | H16 | 108.260 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.495 | |||
2 | C | -0.437 | |||
3 | C | -0.308 | |||
4 | C | 0.100 | |||
5 | C | -0.373 | |||
6 | C | 0.193 | |||
7 | H | 0.120 | |||
8 | H | 0.128 | |||
9 | H | 0.128 | |||
10 | H | 0.128 | |||
11 | H | 0.132 | |||
12 | H | 0.132 | |||
13 | H | 0.145 | |||
14 | H | 0.145 | |||
15 | H | 0.131 | |||
16 | H | 0.131 |
x | y | z | Total | |
---|---|---|---|---|
0.052 | 0.156 | -0.000 | 0.164 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.209 | -0.609 | 0.000 |
y | -0.609 | 8.661 | 0.000 |
z | 0.000 | 0.000 | 8.188 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |