Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1Ag |
hartrees | |
---|---|
Energy at 0K | -233.248193 |
Energy at 298.15K | -233.257971 |
HF Energy | -233.248193 |
Nuclear repulsion energy | 212.120878 |
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 | 3239 | 3108 | 8.05 | |||
2 | A | 3158 | 3030 | 0.00 | |||
3 | A | 3147 | 3019 | 35.11 | |||
4 | A | 3116 | 2990 | 9.24 | |||
5 | A | 3040 | 2916 | 6.11 | |||
6 | A | 1719 | 1650 | 5.93 | |||
7 | A | 1529 | 1467 | 2.55 | |||
8 | A | 1496 | 1435 | 3.61 | |||
9 | A | 1374 | 1319 | 1.64 | |||
10 | A | 1359 | 1304 | 0.49 | |||
11 | A | 1280 | 1228 | 0.67 | |||
12 | A | 1118 | 1072 | 0.02 | |||
13 | A | 1045 | 1003 | 5.29 | |||
14 | A | 1015 | 974 | 2.86 | |||
15 | A | 978 | 938 | 12.40 | |||
16 | A | 962 | 923 | 11.01 | |||
17 | A | 802 | 769 | 1.08 | |||
18 | A | 640 | 614 | 8.63 | |||
19 | A | 431 | 414 | 0.01 | |||
20 | A | 352 | 338 | 0.18 | |||
21 | A | 92 | 89 | 0.01 | |||
22 | A | 69 | 67 | 0.01 | |||
23 | B | 3239 | 3107 | 26.59 | |||
24 | B | 3158 | 3029 | 8.43 | |||
25 | B | 3145 | 3018 | 9.00 | |||
26 | B | 3097 | 2972 | 4.34 | |||
27 | B | 3045 | 2921 | 31.83 | |||
28 | B | 1722 | 1652 | 12.44 | |||
29 | B | 1540 | 1477 | 13.75 | |||
30 | B | 1499 | 1439 | 0.16 | |||
31 | B | 1366 | 1311 | 1.27 | |||
32 | B | 1343 | 1288 | 0.04 | |||
33 | B | 1315 | 1261 | 0.37 | |||
34 | B | 1201 | 1152 | 5.14 | |||
35 | B | 1046 | 1004 | 20.20 | |||
36 | B | 987 | 947 | 7.16 | |||
37 | B | 970 | 930 | 98.14 | |||
38 | B | 936 | 898 | 0.50 | |||
39 | B | 675 | 647 | 29.29 | |||
40 | B | 445 | 427 | 1.19 | |||
41 | B | 228 | 219 | 0.24 | |||
42 | B | 107 | 102 | 0.22 |
A | B | C |
---|---|---|
0.40820 | 0.04713 | 0.04563 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.431 | 0.647 | -0.311 |
C2 | 0.431 | -0.647 | -0.311 |
C3 | 0.431 | 1.882 | -0.350 |
C4 | -0.431 | -1.882 | -0.350 |
C5 | 0.498 | 2.790 | 0.622 |
C6 | -0.498 | -2.790 | 0.622 |
H7 | -1.094 | 0.626 | -1.189 |
H8 | -1.065 | 0.653 | 0.585 |
H9 | 1.094 | -0.626 | -1.189 |
H10 | 1.065 | -0.653 | 0.585 |
H11 | 1.047 | 1.998 | -1.243 |
H12 | -1.047 | -1.998 | -1.243 |
H13 | 1.148 | 3.658 | 0.554 |
H14 | -0.102 | 2.700 | 1.525 |
H15 | -1.148 | -3.658 | 0.554 |
H16 | 0.102 | -2.700 | 1.525 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5555 | 1.5066 | 2.5295 | 2.5149 | 3.5621 | 1.1006 | 1.0967 | 2.1722 | 2.1751 | 2.2093 | 2.8721 | 3.5076 | 2.7733 | 4.4489 | 3.8545 | C2 | 1.5555 | 2.5295 | 1.5066 | 3.5621 | 2.5149 | 2.1722 | 2.1751 | 1.1006 | 1.0967 | 2.8721 | 2.2093 | 4.4489 | 3.8545 | 3.5076 | 2.7733 | C3 | 1.5066 | 2.5295 | 3.8615 | 1.3320 | 4.8617 | 2.1462 | 2.1496 | 2.7264 | 2.7755 | 1.0909 | 4.2475 | 2.1175 | 2.1141 | 5.8308 | 4.9617 | C4 | 2.5295 | 1.5066 | 3.8615 | 4.8617 | 1.3320 | 2.7264 | 2.7755 | 2.1462 | 2.1496 | 4.2475 | 1.0909 | 5.8308 | 4.9617 | 2.1175 | 2.1141 | C5 | 2.5149 | 3.5621 | 1.3320 | 4.8617 | 5.6682 | 3.2398 | 2.6472 | 3.9123 | 3.4900 | 2.0991 | 5.3661 | 1.0863 | 1.0877 | 6.6548 | 5.5778 | C6 | 3.5621 | 2.5149 | 4.8617 | 1.3320 | 5.6682 | 3.9123 | 3.4900 | 3.2398 | 2.6472 | 5.3661 | 2.0991 | 6.6548 | 5.5778 | 1.0863 | 1.0877 | H7 | 1.1006 | 2.1722 | 2.1462 | 2.7264 | 3.2398 | 3.9123 | 1.7745 | 2.5202 | 3.0728 | 2.5435 | 2.6256 | 4.1536 | 3.5569 | 4.6252 | 4.4564 | H8 | 1.0967 | 2.1751 | 2.1496 | 2.7755 | 2.6472 | 3.4900 | 1.7745 | 3.0728 | 2.4984 | 3.0999 | 3.2208 | 3.7312 | 2.4494 | 4.3121 | 3.6729 | H9 | 2.1722 | 1.1006 | 2.7264 | 2.1462 | 3.9123 | 3.2398 | 2.5202 | 3.0728 | 1.7745 | 2.6256 | 2.5435 | 4.6252 | 4.4564 | 4.1536 | 3.5569 | H10 | 2.1751 | 1.0967 | 2.7755 | 2.1496 | 3.4900 | 2.6472 | 3.0728 | 2.4984 | 1.7745 | 3.2208 | 3.0999 | 4.3121 | 3.6729 | 3.7312 | 2.4494 | H11 | 2.2093 | 2.8721 | 1.0909 | 4.2475 | 2.0991 | 5.3661 | 2.5435 | 3.0999 | 2.6256 | 3.2208 | 4.5125 | 2.4476 | 3.0779 | 6.3276 | 5.5345 | H12 | 2.8721 | 2.2093 | 4.2475 | 1.0909 | 5.3661 | 2.0991 | 2.6256 | 3.2208 | 2.5435 | 3.0999 | 4.5125 | 6.3276 | 5.5345 | 2.4476 | 3.0779 | H13 | 3.5076 | 4.4489 | 2.1175 | 5.8308 | 1.0863 | 6.6548 | 4.1536 | 3.7312 | 4.6252 | 4.3121 | 2.4476 | 6.3276 | 1.8501 | 7.6672 | 6.5160 | H14 | 2.7733 | 3.8545 | 2.1141 | 4.9617 | 1.0877 | 5.5778 | 3.5569 | 2.4494 | 4.4564 | 3.6729 | 3.0779 | 5.5345 | 1.8501 | 6.5160 | 5.4038 | H15 | 4.4489 | 3.5076 | 5.8308 | 2.1175 | 6.6548 | 1.0863 | 4.6252 | 4.3121 | 4.1536 | 3.7312 | 6.3276 | 2.4476 | 7.6672 | 6.5160 | 1.8501 | H16 | 3.8545 | 2.7733 | 4.9617 | 2.1141 | 5.5778 | 1.0877 | 4.4564 | 3.6729 | 3.5569 | 2.4494 | 5.5345 | 3.0779 | 6.5160 | 5.4038 | 1.8501 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 111.385 | C1 | C2 | H9 | 108.524 | |
C1 | C2 | H10 | 108.965 | C1 | C3 | C5 | 124.625 | |
C1 | C3 | H11 | 115.612 | C2 | C1 | C3 | 111.385 | |
C2 | C1 | H7 | 108.524 | C2 | C1 | H8 | 108.965 | |
C2 | C4 | C6 | 124.625 | C2 | C4 | H12 | 115.612 | |
C3 | C1 | H7 | 109.829 | C3 | C1 | H8 | 110.329 | |
C3 | C5 | H13 | 121.906 | C3 | C5 | H14 | 121.455 | |
C4 | C2 | H9 | 109.829 | C4 | C2 | H10 | 110.329 | |
C4 | C6 | H15 | 121.906 | C4 | C6 | H16 | 121.455 | |
C5 | C3 | H11 | 119.749 | C6 | C4 | H12 | 119.749 | |
H7 | C1 | H8 | 107.717 | H9 | C2 | H10 | 107.717 | |
H13 | C5 | H14 | 116.639 | H15 | C6 | H16 | 116.639 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.469 | |||
2 | C | -0.469 | |||
3 | C | -0.177 | |||
4 | C | -0.177 | |||
5 | C | -0.421 | |||
6 | C | -0.421 | |||
7 | H | 0.223 | |||
8 | H | 0.228 | |||
9 | H | 0.223 | |||
10 | H | 0.228 | |||
11 | H | 0.207 | |||
12 | H | 0.207 | |||
13 | H | 0.206 | |||
14 | H | 0.202 | |||
15 | H | 0.206 | |||
16 | H | 0.202 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.204 | 0.204 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.192 | 1.957 | 0.000 |
y | 1.957 | 11.496 | 0.000 |
z | 0.000 | 0.000 | 8.539 |
<r2> | 251.774 |
---|---|
(<r2>)1/2 | 15.867 |