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 | -234.589550 |
Energy at 298.15K | -234.600989 |
Nuclear repulsion energy | 235.295030 |
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 | 3072 | 3063 | 47.16 | |||
2 | A | 2979 | 2970 | 62.44 | |||
3 | A | 2952 | 2943 | 0.60 | |||
4 | A | 2934 | 2925 | 12.17 | |||
5 | A | 2909 | 2900 | 0.12 | |||
6 | A | 1652 | 1647 | 4.02 | |||
7 | A | 1469 | 1465 | 1.89 | |||
8 | A | 1441 | 1437 | 0.01 | |||
9 | A | 1346 | 1342 | 0.16 | |||
10 | A | 1328 | 1324 | 0.28 | |||
11 | A | 1236 | 1232 | 0.64 | |||
12 | A | 1217 | 1214 | 0.02 | |||
13 | A | 1133 | 1129 | 0.04 | |||
14 | A | 1068 | 1065 | 0.00 | |||
15 | A | 1028 | 1025 | 0.15 | |||
16 | A | 967 | 964 | 0.00 | |||
17 | A | 878 | 875 | 0.99 | |||
18 | A | 808 | 805 | 0.62 | |||
19 | A | 792 | 790 | 0.11 | |||
20 | A | 490 | 489 | 0.02 | |||
21 | A | 393 | 392 | 0.01 | |||
22 | A | 272 | 271 | 0.04 | |||
23 | B | 3049 | 3040 | 11.94 | |||
24 | B | 2981 | 2972 | 61.06 | |||
25 | B | 2954 | 2945 | 106.25 | |||
26 | B | 2940 | 2931 | 16.74 | |||
27 | B | 2908 | 2900 | 57.83 | |||
28 | B | 1461 | 1457 | 4.00 | |||
29 | B | 1448 | 1443 | 6.62 | |||
30 | B | 1387 | 1383 | 0.47 | |||
31 | B | 1326 | 1322 | 0.00 | |||
32 | B | 1323 | 1320 | 3.21 | |||
33 | B | 1261 | 1257 | 1.69 | |||
34 | B | 1134 | 1131 | 4.61 | |||
35 | B | 1016 | 1013 | 3.85 | |||
36 | B | 990 | 987 | 1.56 | |||
37 | B | 910 | 907 | 4.49 | |||
38 | B | 847 | 845 | 5.71 | |||
39 | B | 711 | 709 | 6.88 | |||
40 | B | 637 | 635 | 24.22 | |||
41 | B | 451 | 450 | 1.04 | |||
42 | B | 162 | 162 | 0.28 |
A | B | C |
---|---|---|
0.15587 | 0.14993 | 0.08399 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.008 | -0.670 | 1.312 |
C2 | 0.008 | 0.670 | 1.312 |
C3 | 0.000 | 1.508 | 0.051 |
C4 | 0.000 | -1.508 | 0.051 |
C5 | -0.365 | 0.679 | -1.200 |
C6 | 0.365 | -0.679 | -1.200 |
H7 | -0.025 | -1.206 | 2.262 |
H8 | 0.025 | 1.206 | 2.262 |
H9 | 0.990 | 1.978 | -0.083 |
H10 | -0.990 | -1.978 | -0.083 |
H11 | -0.705 | 2.345 | 0.169 |
H12 | 0.705 | -2.345 | 0.169 |
H13 | -1.452 | 0.503 | -1.211 |
H14 | 1.452 | -0.503 | -1.211 |
H15 | -0.129 | 1.244 | -2.112 |
H16 | 0.129 | -1.244 | -2.112 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3400 | 2.5169 | 1.5143 | 2.8736 | 2.5396 | 1.0912 | 2.1033 | 3.1550 | 2.1494 | 3.2988 | 2.1495 | 3.1344 | 2.9195 | 3.9242 | 3.4740 | C2 | 1.3400 | 1.5143 | 2.5169 | 2.5396 | 2.8736 | 2.1033 | 1.0912 | 2.1494 | 3.1550 | 2.1495 | 3.2988 | 2.9195 | 3.1344 | 3.4740 | 3.9242 | C3 | 2.5169 | 1.5143 | 3.0166 | 1.5447 | 2.5462 | 3.5012 | 2.2318 | 1.1036 | 3.6269 | 1.1004 | 3.9191 | 2.1703 | 2.7829 | 2.1824 | 3.5029 | C4 | 1.5143 | 2.5169 | 3.0166 | 2.5462 | 1.5447 | 2.2318 | 3.5012 | 3.6269 | 1.1036 | 3.9191 | 1.1004 | 2.7829 | 2.1703 | 3.5029 | 2.1824 | C5 | 2.8736 | 2.5396 | 1.5447 | 2.5462 | 1.5422 | 3.9569 | 3.5237 | 2.1847 | 2.9498 | 2.1830 | 3.4879 | 1.1005 | 2.1676 | 1.0982 | 2.1852 | C6 | 2.5396 | 2.8736 | 2.5462 | 1.5447 | 1.5422 | 3.5237 | 3.9569 | 2.9498 | 2.1847 | 3.4879 | 2.1830 | 2.1676 | 1.1005 | 2.1852 | 1.0982 | H7 | 1.0912 | 2.1033 | 3.5012 | 2.2318 | 3.9569 | 3.5237 | 2.4129 | 4.0827 | 2.6503 | 4.1779 | 2.4920 | 4.1254 | 3.8388 | 5.0145 | 4.3765 | H8 | 2.1033 | 1.0912 | 2.2318 | 3.5012 | 3.5237 | 3.9569 | 2.4129 | 2.6503 | 4.0827 | 2.4920 | 4.1779 | 3.8388 | 4.1254 | 4.3765 | 5.0145 | H9 | 3.1550 | 2.1494 | 1.1036 | 3.6269 | 2.1847 | 2.9498 | 4.0827 | 2.6503 | 4.4242 | 1.7516 | 4.3403 | 3.0675 | 2.7648 | 2.4305 | 3.9043 | H10 | 2.1494 | 3.1550 | 3.6269 | 1.1036 | 2.9498 | 2.1847 | 2.6503 | 4.0827 | 4.4242 | 4.3403 | 1.7516 | 2.7648 | 3.0675 | 3.9043 | 2.4305 | H11 | 3.2988 | 2.1495 | 1.1004 | 3.9191 | 2.1830 | 3.4879 | 4.1779 | 2.4920 | 1.7516 | 4.3403 | 4.8974 | 2.4199 | 3.8296 | 2.5970 | 4.3337 | H12 | 2.1495 | 3.2988 | 3.9191 | 1.1004 | 3.4879 | 2.1830 | 2.4920 | 4.1779 | 4.3403 | 1.7516 | 4.8974 | 3.8296 | 2.4199 | 4.3337 | 2.5970 | H13 | 3.1344 | 2.9195 | 2.1703 | 2.7829 | 1.1005 | 2.1676 | 4.1254 | 3.8388 | 3.0675 | 2.7648 | 2.4199 | 3.8296 | 3.0725 | 1.7634 | 2.5225 | H14 | 2.9195 | 3.1344 | 2.7829 | 2.1703 | 2.1676 | 1.1005 | 3.8388 | 4.1254 | 2.7648 | 3.0675 | 3.8296 | 2.4199 | 3.0725 | 2.5225 | 1.7634 | H15 | 3.9242 | 3.4740 | 2.1824 | 3.5029 | 1.0982 | 2.1852 | 5.0145 | 4.3765 | 2.4305 | 3.9043 | 2.5970 | 4.3337 | 1.7634 | 2.5225 | 2.5021 | H16 | 3.4740 | 3.9242 | 3.5029 | 2.1824 | 2.1852 | 1.0982 | 4.3765 | 5.0145 | 3.9043 | 2.4305 | 4.3337 | 2.5970 | 2.5225 | 1.7634 | 2.5021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.611 | C1 | C2 | H8 | 119.446 | |
C1 | C4 | C6 | 112.239 | C1 | C4 | H10 | 109.378 | |
C1 | C4 | H12 | 109.577 | C2 | C1 | C4 | 123.611 | |
C2 | C1 | H7 | 119.446 | C2 | C3 | C5 | 112.239 | |
C2 | C3 | H9 | 109.378 | C2 | C3 | H11 | 109.577 | |
C3 | C2 | H8 | 116.943 | C3 | C5 | C6 | 111.145 | |
C3 | C5 | H13 | 109.109 | C3 | C5 | H15 | 110.183 | |
C4 | C1 | H7 | 116.943 | C4 | C6 | C5 | 111.145 | |
C4 | C6 | H14 | 109.109 | C4 | C6 | H16 | 110.183 | |
C5 | C3 | H9 | 110.043 | C5 | C3 | H11 | 110.104 | |
C5 | C6 | H14 | 109.065 | C5 | C6 | H16 | 110.575 | |
C6 | C4 | H10 | 110.043 | C6 | C4 | H12 | 110.104 | |
C6 | C5 | H13 | 109.065 | C6 | C5 | H15 | 110.575 | |
H9 | C3 | H11 | 105.262 | H10 | C4 | H12 | 105.262 | |
H13 | C5 | H15 | 106.642 | H14 | C6 | H16 | 106.642 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.120 | |||
2 | C | -0.120 | |||
3 | C | -0.126 | |||
4 | C | -0.126 | |||
5 | C | -0.131 | |||
6 | C | -0.131 | |||
7 | H | 0.087 | |||
8 | H | 0.087 | |||
9 | H | 0.075 | |||
10 | H | 0.075 | |||
11 | H | 0.075 | |||
12 | H | 0.075 | |||
13 | H | 0.066 | |||
14 | H | 0.066 | |||
15 | H | 0.073 | |||
16 | H | 0.073 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.330 | 0.330 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |