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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -234.445516 |
Energy at 298.15K | |
HF Energy | -234.445516 |
Nuclear repulsion energy |
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 | 3084 | 3024 | 51.96 | |||
2 | A | 3076 | 3016 | 5.08 | |||
3 | A | 3000 | 2941 | 10.66 | |||
4 | A | 2993 | 2934 | 26.42 | |||
5 | A | 2964 | 2906 | 10.48 | |||
6 | A | 2307 | 2262 | 0.01 | |||
7 | A | 1507 | 1478 | 0.34 | |||
8 | A | 1497 | 1467 | 7.28 | |||
9 | A | 1478 | 1449 | 0.51 | |||
10 | A | 1404 | 1376 | 0.30 | |||
11 | A | 1337 | 1310 | 0.01 | |||
12 | A | 1277 | 1252 | 0.15 | |||
13 | A | 1102 | 1080 | 0.46 | |||
14 | A | 1068 | 1047 | 0.06 | |||
15 | A | 972 | 953 | 0.03 | |||
16 | A | 781 | 765 | 3.32 | |||
17 | A | 686 | 673 | 0.03 | |||
18 | A | 479 | 470 | 0.62 | |||
19 | A | 297 | 291 | 3.59 | |||
20 | A | 199 | 195 | 0.58 | |||
21 | A | 122 | 119 | 2.30 | |||
22 | A | 39i | 38i | 0.00 | |||
23 | B | 3084 | 3023 | 20.38 | |||
24 | B | 3076 | 3016 | 80.21 | |||
25 | B | 2999 | 2940 | 74.31 | |||
26 | B | 2993 | 2935 | 8.74 | |||
27 | B | 2963 | 2905 | 72.73 | |||
28 | B | 1508 | 1478 | 2.34 | |||
29 | B | 1496 | 1467 | 2.50 | |||
30 | B | 1477 | 1448 | 5.11 | |||
31 | B | 1404 | 1376 | 0.98 | |||
32 | B | 1341 | 1315 | 57.42 | |||
33 | B | 1275 | 1250 | 0.12 | |||
34 | B | 1160 | 1137 | 0.03 | |||
35 | B | 1090 | 1069 | 0.64 | |||
36 | B | 1063 | 1042 | 5.57 | |||
37 | B | 913 | 895 | 0.49 | |||
38 | B | 778 | 763 | 1.07 | |||
39 | B | 488 | 478 | 3.62 | |||
40 | B | 337 | 330 | 1.83 | |||
41 | B | 219 | 215 | 0.04 | |||
42 | B | 104 | 102 | 2.11 |
A | B | C |
---|---|---|
0.40730 | 0.04193 | 0.04116 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.170 | 0.585 | -0.293 |
C2 | 0.170 | -0.585 | -0.293 |
C3 | -0.526 | 2.007 | -0.277 |
C4 | 0.526 | -2.007 | -0.277 |
C5 | 0.526 | 2.880 | 0.442 |
C6 | -0.526 | -2.880 | 0.442 |
H7 | -0.656 | 2.369 | -1.311 |
H8 | -1.506 | 2.137 | 0.214 |
H9 | 0.656 | -2.369 | -1.311 |
H10 | 1.506 | -2.137 | 0.214 |
H11 | 0.221 | 3.937 | 0.429 |
H12 | 0.643 | 2.563 | 1.487 |
H13 | 1.504 | 2.793 | -0.051 |
H14 | -0.221 | -3.937 | 0.429 |
H15 | -0.643 | -2.563 | 1.487 |
H16 | -1.504 | -2.793 | -0.051 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2188 | 1.4654 | 2.6837 | 2.5080 | 3.5606 | 2.1103 | 2.1096 | 3.2318 | 3.2365 | 3.4506 | 2.7826 | 2.7807 | 4.5798 | 3.6481 | 3.6404 | C2 | 1.2188 | 2.6837 | 1.4654 | 3.5606 | 2.5080 | 3.2318 | 3.2365 | 2.1103 | 2.1096 | 4.5798 | 3.6481 | 3.6404 | 3.4506 | 2.7826 | 2.7807 | C3 | 1.4654 | 2.6837 | 4.1489 | 1.5442 | 4.9395 | 1.1037 | 1.1037 | 4.6487 | 4.6409 | 2.1864 | 2.1881 | 2.1879 | 5.9931 | 4.9001 | 4.9037 | C4 | 2.6837 | 1.4654 | 4.1489 | 4.9395 | 1.5442 | 4.6487 | 4.6409 | 1.1037 | 1.1037 | 5.9931 | 4.9001 | 4.9037 | 2.1864 | 2.1881 | 2.1879 | C5 | 2.5080 | 3.5606 | 1.5442 | 4.9395 | 5.8557 | 2.1753 | 2.1750 | 5.5354 | 5.1173 | 1.0998 | 1.0987 | 1.0986 | 6.8579 | 5.6651 | 6.0456 | C6 | 3.5606 | 2.5080 | 4.9395 | 1.5442 | 5.8557 | 5.5354 | 5.1173 | 2.1753 | 2.1750 | 6.8579 | 5.6651 | 6.0456 | 1.0998 | 1.0987 | 1.0986 | H7 | 2.1103 | 3.2318 | 1.1037 | 4.6487 | 2.1753 | 5.5354 | 1.7608 | 4.9157 | 5.2251 | 2.5014 | 3.0916 | 2.5363 | 6.5557 | 5.6706 | 5.3804 | H8 | 2.1096 | 3.2365 | 1.1037 | 4.6409 | 2.1750 | 5.1173 | 1.7608 | 5.2251 | 5.2285 | 2.5031 | 2.5340 | 3.0913 | 6.2122 | 4.9457 | 4.9374 | H9 | 3.2318 | 2.1103 | 4.6487 | 1.1037 | 5.5354 | 2.1753 | 4.9157 | 5.2251 | 1.7608 | 6.5557 | 5.6706 | 5.3804 | 2.5014 | 3.0916 | 2.5363 | H10 | 3.2365 | 2.1096 | 4.6409 | 1.1037 | 5.1173 | 2.1750 | 5.2251 | 5.2285 | 1.7608 | 6.2122 | 4.9457 | 4.9374 | 2.5031 | 2.5340 | 3.0913 | H11 | 3.4506 | 4.5798 | 2.1864 | 5.9931 | 1.0998 | 6.8579 | 2.5014 | 2.5031 | 6.5557 | 6.2122 | 1.7846 | 1.7846 | 7.8862 | 6.6423 | 6.9640 | H12 | 2.7826 | 3.6481 | 2.1881 | 4.9001 | 1.0987 | 5.6651 | 3.0916 | 2.5340 | 5.6706 | 4.9457 | 1.7846 | 1.7774 | 6.6423 | 5.2859 | 5.9724 | H13 | 2.7807 | 3.6404 | 2.1879 | 4.9037 | 1.0986 | 6.0456 | 2.5363 | 3.0913 | 5.3804 | 4.9374 | 1.7846 | 1.7774 | 6.9640 | 5.9724 | 6.3443 | H14 | 4.5798 | 3.4506 | 5.9931 | 2.1864 | 6.8579 | 1.0998 | 6.5557 | 6.2122 | 2.5014 | 2.5031 | 7.8862 | 6.6423 | 6.9640 | 1.7846 | 1.7846 | H15 | 3.6481 | 2.7826 | 4.9001 | 2.1881 | 5.6651 | 1.0987 | 5.6706 | 4.9457 | 3.0916 | 2.5340 | 6.6423 | 5.2859 | 5.9724 | 1.7846 | 1.7774 | H16 | 3.6404 | 2.7807 | 4.9037 | 2.1879 | 6.0456 | 1.0986 | 5.3804 | 4.9374 | 2.5363 | 3.0913 | 6.9640 | 5.9724 | 6.3443 | 1.7846 | 1.7774 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 177.820 | C1 | C3 | C5 | 112.860 | |
C1 | C3 | H7 | 109.651 | C1 | C3 | H8 | 109.597 | |
C2 | C1 | C3 | 177.820 | C2 | C4 | C6 | 112.860 | |
C2 | C4 | H9 | 109.651 | C2 | C4 | H10 | 109.597 | |
C3 | C5 | H11 | 110.440 | C3 | C5 | H12 | 110.639 | |
C3 | C5 | H13 | 110.631 | C4 | C6 | H14 | 110.440 | |
C4 | C6 | H15 | 110.639 | C4 | C6 | H16 | 110.631 | |
C5 | C3 | H7 | 109.345 | C5 | C3 | H8 | 109.321 | |
C6 | C4 | H9 | 109.345 | C6 | C4 | H10 | 109.321 | |
H7 | C3 | H8 | 105.825 | H9 | C4 | H10 | 105.825 | |
H11 | C5 | H12 | 108.533 | H11 | C5 | H13 | 108.535 | |
H12 | C5 | H13 | 107.984 | H14 | C6 | H15 | 108.533 | |
H14 | C6 | H16 | 108.535 | H15 | C6 | H15 | 0.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.046 | |||
2 | C | 0.046 | |||
3 | C | -0.407 | |||
4 | C | -0.407 | |||
5 | C | -0.447 | |||
6 | C | -0.447 | |||
7 | H | 0.169 | |||
8 | H | 0.169 | |||
9 | H | 0.169 | |||
10 | H | 0.169 | |||
11 | H | 0.148 | |||
12 | H | 0.161 | |||
13 | H | 0.161 | |||
14 | H | 0.148 | |||
15 | H | 0.161 | |||
16 | H | 0.161 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.078 | 0.078 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.524 | -0.850 | 0.000 |
y | -0.850 | 14.233 | 0.000 |
z | 0.000 | 0.000 | 7.138 |
<r2> | 285.094 |
---|---|
(<r2>)1/2 | 16.885 |