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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -234.449344 |
Energy at 298.15K | -234.458365 |
HF Energy | -234.449344 |
Nuclear repulsion energy | 224.000122 |
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 | 3416 | 3388 | 49.35 | |||
2 | A1 | 3041 | 3016 | 71.13 | |||
3 | A1 | 2976 | 2952 | 29.27 | |||
4 | A1 | 2153 | 2136 | 3.46 | |||
5 | A1 | 1510 | 1497 | 4.81 | |||
6 | A1 | 1415 | 1404 | 0.06 | |||
7 | A1 | 1243 | 1233 | 24.45 | |||
8 | A1 | 867 | 860 | 0.78 | |||
9 | A1 | 671 | 666 | 0.62 | |||
10 | A1 | 372 | 369 | 0.13 | |||
11 | A2 | 3044 | 3019 | 0.00 | |||
12 | A2 | 1470 | 1458 | 0.00 | |||
13 | A2 | 951 | 944 | 0.00 | |||
14 | A2 | 213 | 211 | 0.00 | |||
15 | E | 3048 | 3023 | 45.73 | |||
15 | E | 3048 | 3023 | 45.72 | |||
16 | E | 3034 | 3009 | 5.77 | |||
16 | E | 3034 | 3009 | 5.77 | |||
17 | E | 2968 | 2944 | 24.42 | |||
17 | E | 2968 | 2944 | 24.41 | |||
18 | E | 1492 | 1480 | 4.74 | |||
18 | E | 1492 | 1480 | 4.74 | |||
19 | E | 1480 | 1468 | 0.32 | |||
19 | E | 1480 | 1468 | 0.32 | |||
20 | E | 1382 | 1371 | 1.45 | |||
20 | E | 1382 | 1371 | 1.45 | |||
21 | E | 1192 | 1183 | 6.58 | |||
21 | E | 1192 | 1183 | 6.58 | |||
22 | E | 1031 | 1023 | 0.22 | |||
22 | E | 1031 | 1023 | 0.22 | |||
23 | E | 902 | 894 | 0.21 | |||
23 | E | 902 | 894 | 0.21 | |||
24 | E | 560 | 556 | 40.75 | |||
24 | E | 560 | 556 | 40.75 | |||
25 | E | 519 | 515 | 5.76 | |||
25 | E | 519 | 515 | 5.76 | |||
26 | E | 344 | 342 | 0.20 | |||
26 | E | 344 | 342 | 0.20 | |||
27 | E | 266 | 264 | 0.00 | |||
27 | E | 266 | 264 | 0.00 | |||
28 | E | 170 | 169 | 0.07 | |||
28 | E | 170 | 169 | 0.07 |
A | B | C |
---|---|---|
0.14770 | 0.08777 | 0.08777 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.183 |
C2 | 0.000 | 0.000 | -0.314 |
C3 | 0.000 | 1.464 | -0.819 |
C4 | 1.268 | -0.732 | -0.819 |
C5 | -1.268 | -0.732 | -0.819 |
C6 | 0.000 | 0.000 | 2.414 |
H7 | 0.000 | 0.000 | 3.468 |
H8 | 0.000 | 1.472 | -1.894 |
H9 | 1.275 | -0.736 | -1.894 |
H10 | -1.275 | -0.736 | -1.894 |
H11 | -0.875 | 1.982 | -0.458 |
H12 | 0.875 | 1.982 | -0.458 |
H13 | 2.154 | -0.234 | -0.458 |
H14 | 1.279 | -1.749 | -0.458 |
H15 | -1.279 | -1.749 | -0.458 |
H16 | -2.154 | -0.234 | -0.458 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4977 | 2.4800 | 2.4800 | 2.4800 | 1.2307 | 2.2844 | 3.4117 | 3.4117 | 3.4117 | 2.7183 | 2.7183 | 2.7183 | 2.7183 | 2.7183 | 2.7183 | C2 | 1.4977 | 1.5481 | 1.5481 | 1.5481 | 2.7283 | 3.7821 | 2.1597 | 2.1597 | 2.1597 | 2.1714 | 2.1714 | 2.1714 | 2.1714 | 2.1714 | 2.1714 | C3 | 2.4800 | 1.5481 | 2.5350 | 2.5350 | 3.5486 | 4.5295 | 1.0756 | 2.7608 | 2.7608 | 1.0789 | 1.0789 | 2.7660 | 3.4763 | 3.4763 | 2.7660 | C4 | 2.4800 | 1.5481 | 2.5350 | 2.5350 | 3.5486 | 4.5295 | 2.7608 | 1.0756 | 2.7608 | 3.4763 | 2.7660 | 1.0789 | 1.0789 | 2.7660 | 3.4763 | C5 | 2.4800 | 1.5481 | 2.5350 | 2.5350 | 3.5486 | 4.5295 | 2.7608 | 2.7608 | 1.0756 | 2.7660 | 3.4763 | 3.4763 | 2.7660 | 1.0789 | 1.0789 | C6 | 1.2307 | 2.7283 | 3.5486 | 3.5486 | 3.5486 | 1.0538 | 4.5530 | 4.5530 | 4.5530 | 3.5978 | 3.5978 | 3.5978 | 3.5978 | 3.5978 | 3.5978 | H7 | 2.2844 | 3.7821 | 4.5295 | 4.5295 | 4.5295 | 1.0538 | 5.5606 | 5.5606 | 5.5606 | 4.4842 | 4.4842 | 4.4842 | 4.4842 | 4.4842 | 4.4842 | H8 | 3.4117 | 2.1597 | 1.0756 | 2.7608 | 2.7608 | 4.5530 | 5.5606 | 2.5503 | 2.5503 | 1.7571 | 1.7571 | 3.1005 | 3.7515 | 3.7515 | 3.1005 | H9 | 3.4117 | 2.1597 | 2.7608 | 1.0756 | 2.7608 | 4.5530 | 5.5606 | 2.5503 | 2.5503 | 3.7515 | 3.1005 | 1.7571 | 1.7571 | 3.1005 | 3.7515 | H10 | 3.4117 | 2.1597 | 2.7608 | 2.7608 | 1.0756 | 4.5530 | 5.5606 | 2.5503 | 2.5503 | 3.1005 | 3.7515 | 3.7515 | 3.1005 | 1.7571 | 1.7571 | H11 | 2.7183 | 2.1714 | 1.0789 | 3.4763 | 2.7660 | 3.5978 | 4.4842 | 1.7571 | 3.7515 | 3.1005 | 1.7492 | 3.7528 | 4.3080 | 3.7528 | 2.5588 | H12 | 2.7183 | 2.1714 | 1.0789 | 2.7660 | 3.4763 | 3.5978 | 4.4842 | 1.7571 | 3.1005 | 3.7515 | 1.7492 | 2.5588 | 3.7528 | 4.3080 | 3.7528 | H13 | 2.7183 | 2.1714 | 2.7660 | 1.0789 | 3.4763 | 3.5978 | 4.4842 | 3.1005 | 1.7571 | 3.7515 | 3.7528 | 2.5588 | 1.7492 | 3.7528 | 4.3080 | H14 | 2.7183 | 2.1714 | 3.4763 | 1.0789 | 2.7660 | 3.5978 | 4.4842 | 3.7515 | 1.7571 | 3.1005 | 4.3080 | 3.7528 | 1.7492 | 2.5588 | 3.7528 | H15 | 2.7183 | 2.1714 | 3.4763 | 2.7660 | 1.0789 | 3.5978 | 4.4842 | 3.7515 | 3.1005 | 1.7571 | 3.7528 | 4.3080 | 3.7528 | 2.5588 | 1.7492 | H16 | 2.7183 | 2.1714 | 2.7660 | 3.4763 | 1.0789 | 3.5978 | 4.4842 | 3.1005 | 3.7515 | 1.7571 | 2.5588 | 3.7528 | 4.3080 | 3.7528 | 1.7492 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.015 | C1 | C2 | C4 | 109.015 | |
C1 | C2 | C5 | 109.015 | C1 | C6 | H7 | 180.000 | |
C2 | C1 | C6 | 180.000 | C2 | C3 | H8 | 109.482 | |
C2 | C3 | H11 | 110.222 | C2 | C3 | H12 | 110.222 | |
C2 | C4 | H9 | 109.482 | C2 | C4 | H13 | 110.222 | |
C2 | C4 | H14 | 110.222 | C2 | C5 | H10 | 109.482 | |
C2 | C5 | H15 | 110.222 | C2 | C5 | H16 | 110.222 | |
C3 | C2 | C4 | 109.924 | C3 | C2 | C5 | 109.924 | |
C4 | C2 | C5 | 109.924 | H8 | C3 | H11 | 109.283 | |
H8 | C3 | H12 | 109.283 | H9 | C4 | H13 | 109.283 | |
H9 | C4 | H14 | 109.283 | H10 | C5 | H15 | 109.283 | |
H10 | C5 | H16 | 109.283 | H11 | C3 | H12 | 108.324 | |
H13 | C4 | H14 | 108.324 | H15 | C5 | H16 | 108.324 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.389 | |||
2 | C | -0.030 | |||
3 | C | -0.402 | |||
4 | C | -0.402 | |||
5 | C | -0.402 | |||
6 | C | -0.506 | |||
7 | H | 0.148 | |||
8 | H | 0.127 | |||
9 | H | 0.127 | |||
10 | H | 0.127 | |||
11 | H | 0.137 | |||
12 | H | 0.137 | |||
13 | H | 0.137 | |||
14 | H | 0.137 | |||
15 | H | 0.137 | |||
16 | H | 0.137 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.611 | 0.611 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.728 | 0.000 | 0.000 |
y | 0.000 | 7.728 | 0.000 |
z | 0.000 | 0.000 | 11.826 |
<r2> | 178.005 |
---|---|
(<r2>)1/2 | 13.342 |