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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -309.333688 |
Energy at 298.15K | -309.341554 |
HF Energy | -309.333688 |
Nuclear repulsion energy | 325.486244 |
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 | 3159 | 3037 | 0.00 | |||
2 | A1 | 1747 | 1679 | 0.00 | |||
3 | A1 | 1232 | 1184 | 0.00 | |||
4 | A1 | 903 | 868 | 0.00 | |||
5 | A1 | 783 | 752 | 0.00 | |||
6 | A1 | 182 | 175 | 0.00 | |||
7 | A2 | 3126 | 3004 | 0.00 | |||
8 | A2 | 1383 | 1329 | 0.00 | |||
9 | A2 | 1019 | 979 | 0.00 | |||
10 | A2 | 945 | 908 | 0.00 | |||
11 | A2 | 234 | 225 | 0.00 | |||
12 | B1 | 3135 | 3013 | 0.00 | |||
13 | B1 | 1477 | 1420 | 0.00 | |||
14 | B1 | 1058 | 1017 | 0.00 | |||
15 | B1 | 990 | 951 | 0.00 | |||
16 | B1 | 681 | 655 | 0.00 | |||
17 | B1 | 260 | 250 | 0.00 | |||
18 | B2 | 3146 | 3024 | 27.70 | |||
19 | B2 | 1716 | 1649 | 1.09 | |||
20 | B2 | 1237 | 1188 | 1.43 | |||
21 | B2 | 688 | 661 | 90.52 | |||
22 | B2 | 288 | 277 | 1.59 | |||
23 | E | 3153 | 3031 | 53.63 | |||
23 | E | 3153 | 3031 | 53.63 | |||
24 | E | 3130 | 3008 | 0.94 | |||
24 | E | 3130 | 3008 | 0.94 | |||
25 | E | 1719 | 1652 | 2.06 | |||
25 | E | 1719 | 1652 | 2.06 | |||
26 | E | 1432 | 1376 | 0.42 | |||
26 | E | 1432 | 1376 | 0.42 | |||
27 | E | 1249 | 1201 | 1.31 | |||
27 | E | 1249 | 1201 | 1.31 | |||
28 | E | 1012 | 972 | 0.73 | |||
28 | E | 1012 | 972 | 0.73 | |||
29 | E | 971 | 934 | 1.29 | |||
29 | E | 971 | 934 | 1.29 | |||
30 | E | 821 | 789 | 22.03 | |||
30 | E | 821 | 789 | 22.03 | |||
31 | E | 649 | 624 | 19.62 | |||
31 | E | 649 | 624 | 19.62 | |||
32 | E | 367 | 353 | 1.42 | |||
32 | E | 367 | 353 | 1.42 |
A | B | C |
---|---|---|
0.09098 | 0.09098 | 0.05135 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.667 | 1.550 | 0.381 |
C2 | -0.667 | 1.550 | 0.381 |
C3 | 0.667 | -1.550 | 0.381 |
C4 | -0.667 | -1.550 | 0.381 |
C5 | 1.550 | 0.667 | -0.381 |
C6 | 1.550 | -0.667 | -0.381 |
C7 | -1.550 | 0.667 | -0.381 |
C8 | -1.550 | -0.667 | -0.381 |
H9 | 1.169 | 2.333 | 0.945 |
H10 | -1.169 | 2.333 | 0.945 |
H11 | 1.169 | -2.333 | 0.945 |
H12 | -1.169 | -2.333 | 0.945 |
H13 | 2.333 | 1.169 | -0.945 |
H14 | 2.333 | -1.169 | -0.945 |
H15 | -2.333 | 1.169 | -0.945 |
H16 | -2.333 | -1.169 | -0.945 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3331 | 3.1006 | 3.3751 | 1.4638 | 2.5053 | 2.5053 | 3.2264 | 1.0877 | 2.0735 | 3.9564 | 4.3324 | 2.1636 | 3.4538 | 3.3019 | 4.2603 | C2 | 1.3331 | 3.3751 | 3.1006 | 2.5053 | 3.2264 | 1.4638 | 2.5053 | 2.0735 | 1.0877 | 4.3324 | 3.9564 | 3.3019 | 4.2603 | 2.1636 | 3.4538 | C3 | 3.1006 | 3.3751 | 1.3331 | 2.5053 | 1.4638 | 3.2264 | 2.5053 | 3.9564 | 4.3324 | 1.0877 | 2.0735 | 3.4538 | 2.1636 | 4.2603 | 3.3019 | C4 | 3.3751 | 3.1006 | 1.3331 | 3.2264 | 2.5053 | 2.5053 | 1.4638 | 4.3324 | 3.9564 | 2.0735 | 1.0877 | 4.2603 | 3.3019 | 3.4538 | 2.1636 | C5 | 1.4638 | 2.5053 | 2.5053 | 3.2264 | 1.3331 | 3.1006 | 3.3751 | 2.1636 | 3.4538 | 3.3019 | 4.2603 | 1.0877 | 2.0735 | 3.9564 | 4.3324 | C6 | 2.5053 | 3.2264 | 1.4638 | 2.5053 | 1.3331 | 3.3751 | 3.1006 | 3.3019 | 4.2603 | 2.1636 | 3.4538 | 2.0735 | 1.0877 | 4.3324 | 3.9564 | C7 | 2.5053 | 1.4638 | 3.2264 | 2.5053 | 3.1006 | 3.3751 | 1.3331 | 3.4538 | 2.1636 | 4.2603 | 3.3019 | 3.9564 | 4.3324 | 1.0877 | 2.0735 | C8 | 3.2264 | 2.5053 | 2.5053 | 1.4638 | 3.3751 | 3.1006 | 1.3331 | 4.2603 | 3.3019 | 3.4538 | 2.1636 | 4.3324 | 3.9564 | 2.0735 | 1.0877 | H9 | 1.0877 | 2.0735 | 3.9564 | 4.3324 | 2.1636 | 3.3019 | 3.4538 | 4.2603 | 2.3375 | 4.6668 | 5.2195 | 2.5063 | 4.1461 | 4.1461 | 5.3009 | H10 | 2.0735 | 1.0877 | 4.3324 | 3.9564 | 3.4538 | 4.2603 | 2.1636 | 3.3019 | 2.3375 | 5.2195 | 4.6668 | 4.1461 | 5.3009 | 2.5063 | 4.1461 | H11 | 3.9564 | 4.3324 | 1.0877 | 2.0735 | 3.3019 | 2.1636 | 4.2603 | 3.4538 | 4.6668 | 5.2195 | 2.3375 | 4.1461 | 2.5063 | 5.3009 | 4.1461 | H12 | 4.3324 | 3.9564 | 2.0735 | 1.0877 | 4.2603 | 3.4538 | 3.3019 | 2.1636 | 5.2195 | 4.6668 | 2.3375 | 5.3009 | 4.1461 | 4.1461 | 2.5063 | H13 | 2.1636 | 3.3019 | 3.4538 | 4.2603 | 1.0877 | 2.0735 | 3.9564 | 4.3324 | 2.5063 | 4.1461 | 4.1461 | 5.3009 | 2.3375 | 4.6668 | 5.2195 | H14 | 3.4538 | 4.2603 | 2.1636 | 3.3019 | 2.0735 | 1.0877 | 4.3324 | 3.9564 | 4.1461 | 5.3009 | 2.5063 | 4.1461 | 2.3375 | 5.2195 | 4.6668 | H15 | 3.3019 | 2.1636 | 4.2603 | 3.4538 | 3.9564 | 4.3324 | 1.0877 | 2.0735 | 4.1461 | 2.5063 | 5.3009 | 4.1461 | 4.6668 | 5.2195 | 2.3375 | H16 | 4.2603 | 3.4538 | 3.3019 | 2.1636 | 4.3324 | 3.9564 | 2.0735 | 1.0877 | 5.3009 | 4.1461 | 4.1461 | 2.5063 | 5.2195 | 4.6668 | 2.3375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C6 | 46.599 | C1 | C2 | H10 | 117.498 | |
C1 | C5 | C7 | 52.863 | C1 | C5 | H13 | 115.192 | |
C2 | C1 | C5 | 127.137 | C2 | C1 | H9 | 117.498 | |
C2 | C6 | C8 | 46.599 | C2 | C6 | H14 | 159.120 | |
C3 | C4 | C8 | 127.137 | C3 | C4 | H12 | 117.498 | |
C3 | C7 | C5 | 46.599 | C3 | C7 | H15 | 159.120 | |
C4 | C3 | C7 | 46.599 | C4 | C3 | H11 | 117.498 | |
C4 | C8 | C6 | 52.863 | C4 | C8 | H16 | 115.192 | |
C5 | C1 | H9 | 115.192 | C5 | C7 | H15 | 136.054 | |
C6 | C2 | H10 | 159.120 | C6 | C8 | H16 | 136.054 | |
C7 | C3 | H11 | 159.120 | C7 | C5 | H13 | 136.054 | |
C8 | C4 | H12 | 115.192 | C8 | C6 | H14 | 136.054 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.116 | |||
2 | C | -0.116 | |||
3 | C | -0.116 | |||
4 | C | -0.116 | |||
5 | C | -0.116 | |||
6 | C | -0.116 | |||
7 | C | -0.116 | |||
8 | C | -0.116 | |||
9 | H | 0.116 | |||
10 | H | 0.116 | |||
11 | H | 0.116 | |||
12 | H | 0.116 | |||
13 | H | 0.116 | |||
14 | H | 0.116 | |||
15 | H | 0.116 | |||
16 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 15.060 | 0.000 | 0.000 |
y | 0.000 | 15.060 | 0.000 |
z | 0.000 | 0.000 | 8.586 |
<r2> | 233.798 |
---|---|
(<r2>)1/2 | 15.290 |