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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -309.505285 |
Energy at 298.15K | -309.512813 |
Nuclear repulsion energy | 321.165764 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3048 | 3040 | 0.00 | |||
2 | A1 | 1645 | 1641 | 0.00 | |||
3 | A1 | 1222 | 1219 | 0.00 | |||
4 | A1 | 854 | 852 | 0.00 | |||
5 | A1 | 751 | 749 | 0.00 | |||
6 | A1 | 170 | 170 | 0.00 | |||
7 | A2 | 3012 | 3005 | 0.00 | |||
8 | A2 | 1362 | 1358 | 0.00 | |||
9 | A2 | 959 | 957 | 0.00 | |||
10 | A2 | 917 | 915 | 0.00 | |||
11 | A2 | 223 | 223 | 0.00 | |||
12 | B1 | 3022 | 3014 | 0.00 | |||
13 | B1 | 1433 | 1430 | 0.00 | |||
14 | B1 | 1013 | 1011 | 0.00 | |||
15 | B1 | 930 | 928 | 0.00 | |||
16 | B1 | 645 | 644 | 0.00 | |||
17 | B1 | 259 | 259 | 0.00 | |||
18 | B2 | 3032 | 3025 | 54.22 | |||
19 | B2 | 1644 | 1640 | 0.79 | |||
20 | B2 | 1214 | 1211 | 0.55 | |||
21 | B2 | 656 | 654 | 93.87 | |||
22 | B2 | 284 | 284 | 2.11 | |||
23 | E | 3040 | 3033 | 110.10 | |||
23 | E | 3040 | 3033 | 110.10 | |||
24 | E | 3016 | 3008 | 3.28 | |||
24 | E | 3016 | 3008 | 3.28 | |||
25 | E | 1626 | 1622 | 1.39 | |||
25 | E | 1626 | 1622 | 1.39 | |||
26 | E | 1401 | 1397 | 0.26 | |||
26 | E | 1401 | 1397 | 0.26 | |||
27 | E | 1234 | 1231 | 0.89 | |||
27 | E | 1234 | 1231 | 0.89 | |||
28 | E | 949 | 947 | 0.67 | |||
28 | E | 949 | 947 | 0.67 | |||
29 | E | 924 | 922 | 1.63 | |||
29 | E | 924 | 922 | 1.63 | |||
30 | E | 783 | 781 | 17.64 | |||
30 | E | 783 | 781 | 17.64 | |||
31 | E | 634 | 632 | 20.42 | |||
31 | E | 634 | 632 | 20.42 | |||
32 | E | 339 | 338 | 1.44 | |||
32 | E | 339 | 338 | 1.44 |
A | B | C |
---|---|---|
0.08857 | 0.08857 | 0.04941 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.675 | 1.582 | 0.368 |
C2 | -0.675 | 1.582 | 0.368 |
C3 | 0.675 | -1.582 | 0.368 |
C4 | -0.675 | -1.582 | 0.368 |
C5 | 1.582 | 0.675 | -0.368 |
C6 | -1.582 | 0.675 | -0.368 |
C7 | 1.582 | -0.675 | -0.368 |
C8 | -1.582 | -0.675 | -0.368 |
H9 | 1.177 | 2.392 | 0.912 |
H10 | -1.177 | 2.392 | 0.912 |
H11 | 1.177 | -2.392 | 0.912 |
H12 | -1.177 | -2.392 | 0.912 |
H13 | 2.392 | 1.177 | -0.912 |
H14 | -2.392 | 1.177 | -0.912 |
H15 | 2.392 | -1.177 | -0.912 |
H16 | -2.392 | -1.177 | -0.912 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3499 | 3.1634 | 3.4394 | 1.4788 | 2.5410 | 2.5410 | 3.2752 | 1.0974 | 2.0934 | 4.0419 | 4.4176 | 2.1795 | 3.3478 | 3.4926 | 4.3192 | C2 | 1.3499 | 3.4394 | 3.1634 | 2.5410 | 1.4788 | 3.2752 | 2.5410 | 2.0934 | 1.0974 | 4.4176 | 4.0419 | 3.3478 | 2.1795 | 4.3192 | 3.4926 | C3 | 3.1634 | 3.4394 | 1.3499 | 2.5410 | 3.2752 | 1.4788 | 2.5410 | 4.0419 | 4.4176 | 1.0974 | 2.0934 | 3.4926 | 4.3192 | 2.1795 | 3.3478 | C4 | 3.4394 | 3.1634 | 1.3499 | 3.2752 | 2.5410 | 2.5410 | 1.4788 | 4.4176 | 4.0419 | 2.0934 | 1.0974 | 4.3192 | 3.4926 | 3.3478 | 2.1795 | C5 | 1.4788 | 2.5410 | 2.5410 | 3.2752 | 3.1634 | 1.3499 | 3.4394 | 2.1795 | 3.4926 | 3.3478 | 4.3192 | 1.0974 | 4.0419 | 2.0934 | 4.4176 | C6 | 2.5410 | 1.4788 | 3.2752 | 2.5410 | 3.1634 | 3.4394 | 1.3499 | 3.4926 | 2.1795 | 4.3192 | 3.3478 | 4.0419 | 1.0974 | 4.4176 | 2.0934 | C7 | 2.5410 | 3.2752 | 1.4788 | 2.5410 | 1.3499 | 3.4394 | 3.1634 | 3.3478 | 4.3192 | 2.1795 | 3.4926 | 2.0934 | 4.4176 | 1.0974 | 4.0419 | C8 | 3.2752 | 2.5410 | 2.5410 | 1.4788 | 3.4394 | 1.3499 | 3.1634 | 4.3192 | 3.3478 | 3.4926 | 2.1795 | 4.4176 | 2.0934 | 4.0419 | 1.0974 | H9 | 1.0974 | 2.0934 | 4.0419 | 4.4176 | 2.1795 | 3.4926 | 3.3478 | 4.3192 | 2.3544 | 4.7837 | 5.3317 | 2.5055 | 4.1881 | 4.1881 | 5.3668 | H10 | 2.0934 | 1.0974 | 4.4176 | 4.0419 | 3.4926 | 2.1795 | 4.3192 | 3.3478 | 2.3544 | 5.3317 | 4.7837 | 4.1881 | 2.5055 | 5.3668 | 4.1881 | H11 | 4.0419 | 4.4176 | 1.0974 | 2.0934 | 3.3478 | 4.3192 | 2.1795 | 3.4926 | 4.7837 | 5.3317 | 2.3544 | 4.1881 | 5.3668 | 2.5055 | 4.1881 | H12 | 4.4176 | 4.0419 | 2.0934 | 1.0974 | 4.3192 | 3.3478 | 3.4926 | 2.1795 | 5.3317 | 4.7837 | 2.3544 | 5.3668 | 4.1881 | 4.1881 | 2.5055 | H13 | 2.1795 | 3.3478 | 3.4926 | 4.3192 | 1.0974 | 4.0419 | 2.0934 | 4.4176 | 2.5055 | 4.1881 | 4.1881 | 5.3668 | 4.7837 | 2.3544 | 5.3317 | H14 | 3.3478 | 2.1795 | 4.3192 | 3.4926 | 4.0419 | 1.0974 | 4.4176 | 2.0934 | 4.1881 | 2.5055 | 5.3668 | 4.1881 | 4.7837 | 5.3317 | 2.3544 | H15 | 3.4926 | 4.3192 | 2.1795 | 3.3478 | 2.0934 | 4.4176 | 1.0974 | 4.0419 | 4.1881 | 5.3668 | 2.5055 | 4.1881 | 2.3544 | 5.3317 | 4.7837 | H16 | 4.3192 | 3.4926 | 3.3478 | 2.1795 | 4.4176 | 2.0934 | 4.0419 | 1.0974 | 5.3668 | 4.1881 | 4.1881 | 2.5055 | 5.3317 | 2.3544 | 4.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C6 | 127.820 | C1 | C2 | H10 | 117.238 | |
C1 | C5 | C7 | 127.820 | C1 | C5 | H13 | 114.759 | |
C2 | C1 | C5 | 127.820 | C2 | C1 | H9 | 117.238 | |
C2 | C6 | C8 | 127.820 | C2 | C6 | H14 | 114.759 | |
C3 | C4 | C8 | 127.820 | C3 | C4 | H12 | 117.238 | |
C3 | C7 | C5 | 127.820 | C3 | C7 | H15 | 114.759 | |
C4 | C3 | C7 | 127.820 | C4 | C3 | H11 | 117.238 | |
C4 | C8 | C6 | 127.820 | C4 | C8 | H16 | 114.759 | |
C5 | C1 | H9 | 114.759 | C5 | C7 | H15 | 117.238 | |
C6 | C2 | H10 | 114.759 | C6 | C8 | H16 | 117.238 | |
C7 | C3 | H11 | 114.759 | C7 | C5 | H13 | 117.238 | |
C8 | C4 | H12 | 114.759 | C8 | C6 | H14 | 117.238 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.177 | |||
2 | C | -0.177 | |||
3 | C | -0.177 | |||
4 | C | -0.177 | |||
5 | C | -0.177 | |||
6 | C | -0.177 | |||
7 | C | -0.177 | |||
8 | C | -0.177 | |||
9 | H | 0.177 | |||
10 | H | 0.177 | |||
11 | H | 0.177 | |||
12 | H | 0.177 | |||
13 | H | 0.177 | |||
14 | H | 0.177 | |||
15 | H | 0.177 | |||
16 | H | 0.177 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 15.271 | 0.000 | 0.000 |
y | 0.000 | 15.271 | 0.000 |
z | 0.000 | 0.000 | 7.741 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |