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 | -234.525552 |
Energy at 298.15K | -234.537076 |
Nuclear repulsion energy | 237.563303 |
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 | 3191 | 3047 | 43.65 | |||
2 | A | 3108 | 2967 | 45.25 | |||
3 | A | 3078 | 2939 | 0.82 | |||
4 | A | 3052 | 2914 | 19.35 | |||
5 | A | 3028 | 2891 | 0.00 | |||
6 | A | 1754 | 1674 | 2.66 | |||
7 | A | 1503 | 1435 | 1.38 | |||
8 | A | 1475 | 1408 | 0.01 | |||
9 | A | 1386 | 1323 | 0.24 | |||
10 | A | 1382 | 1319 | 0.34 | |||
11 | A | 1271 | 1214 | 0.63 | |||
12 | A | 1250 | 1194 | 0.23 | |||
13 | A | 1160 | 1108 | 0.03 | |||
14 | A | 1093 | 1044 | 0.00 | |||
15 | A | 1089 | 1040 | 0.11 | |||
16 | A | 1004 | 958 | 0.01 | |||
17 | A | 928 | 886 | 0.57 | |||
18 | A | 847 | 808 | 0.00 | |||
19 | A | 821 | 783 | 1.35 | |||
20 | A | 494 | 472 | 0.03 | |||
21 | A | 396 | 378 | 0.00 | |||
22 | A | 273 | 260 | 0.10 | |||
23 | B | 3168 | 3024 | 8.05 | |||
24 | B | 3112 | 2972 | 49.87 | |||
25 | B | 3078 | 2939 | 78.16 | |||
26 | B | 3055 | 2917 | 15.92 | |||
27 | B | 3028 | 2892 | 64.44 | |||
28 | B | 1493 | 1426 | 4.51 | |||
29 | B | 1482 | 1415 | 6.26 | |||
30 | B | 1425 | 1361 | 0.09 | |||
31 | B | 1379 | 1317 | 1.79 | |||
32 | B | 1343 | 1283 | 1.18 | |||
33 | B | 1294 | 1235 | 1.81 | |||
34 | B | 1157 | 1105 | 4.23 | |||
35 | B | 1060 | 1012 | 4.46 | |||
36 | B | 1015 | 969 | 0.96 | |||
37 | B | 931 | 889 | 3.70 | |||
38 | B | 901 | 861 | 5.20 | |||
39 | B | 728 | 695 | 9.90 | |||
40 | B | 650 | 621 | 19.29 | |||
41 | B | 441 | 421 | 1.16 | |||
42 | B | 164 | 157 | 0.36 |
A | B | C |
---|---|---|
0.15967 | 0.15249 | 0.08607 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.126 | -0.655 | 1.295 |
C2 | 0.126 | 0.655 | 1.295 |
C3 | 0.257 | 1.473 | 0.044 |
C4 | -0.257 | -1.473 | 0.044 |
C5 | -0.257 | 0.718 | -1.180 |
C6 | 0.257 | -0.718 | -1.180 |
H7 | -0.236 | -1.175 | 2.243 |
H8 | 0.236 | 1.175 | 2.243 |
H9 | 1.308 | 1.757 | -0.100 |
H10 | -1.308 | -1.757 | -0.100 |
H11 | -0.286 | 2.417 | 0.163 |
H12 | 0.286 | -2.417 | 0.163 |
H13 | -1.353 | 0.705 | -1.160 |
H14 | 1.353 | -0.705 | -1.160 |
H15 | 0.037 | 1.237 | -2.097 |
H16 | -0.037 | -1.237 | -2.097 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3333 | 2.4975 | 1.5006 | 2.8330 | 2.5049 | 1.0875 | 2.0927 | 3.1335 | 2.1353 | 3.2778 | 2.1349 | 3.0631 | 2.8664 | 3.8870 | 3.4427 | C2 | 1.3333 | 1.5006 | 2.4975 | 2.5049 | 2.8330 | 2.0927 | 1.0875 | 2.1353 | 3.1335 | 2.1349 | 3.2778 | 2.8664 | 3.0631 | 3.4427 | 3.8870 | C3 | 2.4975 | 1.5006 | 2.9898 | 1.5263 | 2.5094 | 3.4774 | 2.2196 | 1.0990 | 3.5916 | 1.0960 | 3.8919 | 2.1512 | 2.7194 | 2.1649 | 3.4655 | C4 | 1.5006 | 2.4975 | 2.9898 | 2.5094 | 1.5263 | 2.2196 | 3.4774 | 3.5916 | 1.0990 | 3.8919 | 1.0960 | 2.7194 | 2.1512 | 3.4655 | 2.1649 | C5 | 2.8330 | 2.5049 | 1.5263 | 2.5094 | 1.5253 | 3.9119 | 3.4884 | 2.1663 | 2.8979 | 2.1658 | 3.4539 | 1.0963 | 2.1486 | 1.0939 | 2.1704 | C6 | 2.5049 | 2.8330 | 2.5094 | 1.5263 | 1.5253 | 3.4884 | 3.9119 | 2.8979 | 2.1663 | 3.4539 | 2.1658 | 2.1486 | 1.0963 | 2.1704 | 1.0939 | H7 | 1.0875 | 2.0927 | 3.4774 | 2.2196 | 3.9119 | 3.4884 | 2.3975 | 4.0589 | 2.6419 | 4.1517 | 2.4785 | 4.0456 | 3.7853 | 4.9730 | 4.3453 | H8 | 2.0927 | 1.0875 | 2.2196 | 3.4774 | 3.4884 | 3.9119 | 2.3975 | 2.6419 | 4.0589 | 2.4785 | 4.1517 | 3.7853 | 4.0456 | 4.3453 | 4.9730 | H9 | 3.1335 | 2.1353 | 1.0990 | 3.5916 | 2.1663 | 2.8979 | 4.0589 | 2.6419 | 4.3809 | 1.7460 | 4.3054 | 3.0512 | 2.6811 | 2.4234 | 3.8418 | H10 | 2.1353 | 3.1335 | 3.5916 | 1.0990 | 2.8979 | 2.1663 | 2.6419 | 4.0589 | 4.3809 | 4.3054 | 1.7460 | 2.6811 | 3.0512 | 3.8418 | 2.4234 | H11 | 3.2778 | 2.1349 | 1.0960 | 3.8919 | 2.1658 | 3.4539 | 4.1517 | 2.4785 | 1.7460 | 4.3054 | 4.8683 | 2.4121 | 3.7667 | 2.5703 | 4.3036 | H12 | 2.1349 | 3.2778 | 3.8919 | 1.0960 | 3.4539 | 2.1658 | 2.4785 | 4.1517 | 4.3054 | 1.7460 | 4.8683 | 3.7667 | 2.4121 | 4.3036 | 2.5703 | H13 | 3.0631 | 2.8664 | 2.1512 | 2.7194 | 1.0963 | 2.1486 | 4.0456 | 3.7853 | 3.0512 | 2.6811 | 2.4121 | 3.7667 | 3.0510 | 1.7585 | 2.5257 | H14 | 2.8664 | 3.0631 | 2.7194 | 2.1512 | 2.1486 | 1.0963 | 3.7853 | 4.0456 | 2.6811 | 3.0512 | 3.7667 | 2.4121 | 3.0510 | 2.5257 | 1.7585 | H15 | 3.8870 | 3.4427 | 2.1649 | 3.4655 | 1.0939 | 2.1704 | 4.9730 | 4.3453 | 2.4234 | 3.8418 | 2.5703 | 4.3036 | 1.7585 | 2.5257 | 2.4744 | H16 | 3.4427 | 3.8870 | 3.4655 | 2.1649 | 2.1704 | 1.0939 | 4.3453 | 4.9730 | 3.8418 | 2.4234 | 4.3036 | 2.5703 | 2.5257 | 1.7585 | 2.4744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.490 | C1 | C2 | H8 | 119.292 | |
C1 | C4 | C6 | 111.694 | C1 | C4 | H10 | 109.482 | |
C1 | C4 | H12 | 109.630 | C2 | C1 | C4 | 123.490 | |
C2 | C1 | H7 | 119.292 | C2 | C3 | C5 | 111.694 | |
C2 | C3 | H9 | 109.482 | C2 | C3 | H11 | 109.630 | |
C3 | C2 | H8 | 117.215 | C3 | C5 | C6 | 110.637 | |
C3 | C5 | H13 | 109.118 | C3 | C5 | H15 | 110.340 | |
C4 | C1 | H7 | 117.215 | C4 | C6 | C5 | 110.637 | |
C4 | C6 | H14 | 109.118 | C4 | C6 | H16 | 110.340 | |
C5 | C3 | H9 | 110.152 | C5 | C3 | H11 | 110.288 | |
C5 | C6 | H14 | 108.984 | C5 | C6 | H16 | 110.848 | |
C6 | C4 | H10 | 110.152 | C6 | C4 | H12 | 110.288 | |
C6 | C5 | H13 | 108.984 | C6 | C5 | H15 | 110.848 | |
H9 | C3 | H11 | 105.400 | H10 | C4 | H12 | 105.400 | |
H13 | C5 | H15 | 106.813 | H14 | C6 | H16 | 106.813 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.094 | |||
2 | C | -0.094 | |||
3 | C | -0.248 | |||
4 | C | -0.248 | |||
5 | C | -0.232 | |||
6 | C | -0.232 | |||
7 | H | 0.098 | |||
8 | H | 0.098 | |||
9 | H | 0.125 | |||
10 | H | 0.125 | |||
11 | H | 0.121 | |||
12 | H | 0.121 | |||
13 | H | 0.119 | |||
14 | H | 0.119 | |||
15 | H | 0.111 | |||
16 | H | 0.111 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.252 | 0.252 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.906 | 0.653 | 0.000 |
y | 0.653 | 10.620 | 0.000 |
z | 0.000 | 0.000 | 9.120 |
<r2> | 153.004 |
---|---|
(<r2>)1/2 | 12.369 |