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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -231.853408 |
Energy at 298.15K | -231.863258 |
HF Energy | -231.853408 |
Nuclear repulsion energy | 232.525462 |
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 | 3381 | 3058 | 9.95 | |||
2 | A1 | 3254 | 2943 | 15.31 | |||
3 | A1 | 3244 | 2935 | 55.87 | |||
4 | A1 | 3187 | 2883 | 56.56 | |||
5 | A1 | 1756 | 1588 | 7.45 | |||
6 | A1 | 1645 | 1488 | 0.00 | |||
7 | A1 | 1398 | 1265 | 1.31 | |||
8 | A1 | 1229 | 1112 | 1.43 | |||
9 | A1 | 1157 | 1047 | 0.01 | |||
10 | A1 | 1066 | 964 | 0.22 | |||
11 | A1 | 1012 | 915 | 0.40 | |||
12 | A1 | 914 | 827 | 2.76 | |||
13 | A1 | 574 | 519 | 0.34 | |||
14 | A2 | 1346 | 1218 | 0.00 | |||
15 | A2 | 1224 | 1107 | 0.00 | |||
16 | A2 | 1155 | 1045 | 0.00 | |||
17 | A2 | 1052 | 952 | 0.00 | |||
18 | A2 | 901 | 815 | 0.00 | |||
19 | A2 | 577 | 522 | 0.00 | |||
20 | B1 | 3237 | 2928 | 45.59 | |||
21 | B1 | 3174 | 2872 | 68.05 | |||
22 | B1 | 1609 | 1456 | 1.41 | |||
23 | B1 | 1353 | 1224 | 0.58 | |||
24 | B1 | 1091 | 987 | 3.54 | |||
25 | B1 | 886 | 802 | 10.98 | |||
26 | B1 | 774 | 700 | 54.76 | |||
27 | B1 | 491 | 444 | 10.83 | |||
28 | B2 | 3353 | 3033 | 7.13 | |||
29 | B2 | 3249 | 2939 | 113.00 | |||
30 | B2 | 1456 | 1317 | 18.21 | |||
31 | B2 | 1374 | 1243 | 0.70 | |||
32 | B2 | 1354 | 1225 | 9.70 | |||
33 | B2 | 1200 | 1085 | 5.23 | |||
34 | B2 | 976 | 883 | 0.52 | |||
35 | B2 | 901 | 815 | 8.06 | |||
36 | B2 | 785 | 710 | 0.36 |
A | B | C |
---|---|---|
0.19822 | 0.15806 | 0.14514 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.659 | 1.210 |
C2 | 0.000 | -0.659 | 1.210 |
C3 | 0.000 | -1.014 | -0.279 |
C4 | 0.000 | 1.014 | -0.279 |
C5 | 1.057 | 0.000 | -0.805 |
C6 | -1.057 | 0.000 | -0.805 |
H7 | 0.000 | 1.344 | 2.032 |
H8 | 0.000 | -1.344 | 2.032 |
H9 | 0.000 | -2.055 | -0.564 |
H10 | 0.000 | 2.055 | -0.564 |
H11 | 2.030 | 0.000 | -0.335 |
H12 | -2.030 | 0.000 | -0.335 |
H13 | -1.150 | 0.000 | -1.885 |
H14 | 1.150 | 0.000 | -1.885 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3185 | 2.2400 | 1.5307 | 2.3688 | 2.3688 | 1.0706 | 2.1659 | 3.2421 | 2.2567 | 2.6349 | 2.6349 | 3.3663 | 3.3663 | C2 | 1.3185 | 1.5307 | 2.2400 | 2.3688 | 2.3688 | 2.1659 | 1.0706 | 2.2567 | 3.2421 | 2.6349 | 2.6349 | 3.3663 | 3.3663 | C3 | 2.2400 | 1.5307 | 2.0284 | 1.5562 | 1.5562 | 3.3025 | 2.3351 | 1.0788 | 3.0822 | 2.2701 | 2.2701 | 2.2200 | 2.2200 | C4 | 1.5307 | 2.2400 | 2.0284 | 1.5562 | 1.5562 | 2.3351 | 3.3025 | 3.0822 | 1.0788 | 2.2701 | 2.2701 | 2.2200 | 2.2200 | C5 | 2.3688 | 2.3688 | 1.5562 | 1.5562 | 2.1135 | 3.3129 | 3.3129 | 2.3232 | 2.3232 | 1.0810 | 3.1225 | 2.4568 | 1.0834 | C6 | 2.3688 | 2.3688 | 1.5562 | 1.5562 | 2.1135 | 3.3129 | 3.3129 | 2.3232 | 2.3232 | 3.1225 | 1.0810 | 1.0834 | 2.4568 | H7 | 1.0706 | 2.1659 | 3.3025 | 2.3351 | 3.3129 | 3.3129 | 2.6889 | 4.2772 | 2.6915 | 3.3961 | 3.3961 | 4.2979 | 4.2979 | H8 | 2.1659 | 1.0706 | 2.3351 | 3.3025 | 3.3129 | 3.3129 | 2.6889 | 2.6915 | 4.2772 | 3.3961 | 3.3961 | 4.2979 | 4.2979 | H9 | 3.2421 | 2.2567 | 1.0788 | 3.0822 | 2.3232 | 2.3232 | 4.2772 | 2.6915 | 4.1097 | 2.8976 | 2.8976 | 2.7000 | 2.7000 | H10 | 2.2567 | 3.2421 | 3.0822 | 1.0788 | 2.3232 | 2.3232 | 2.6915 | 4.2772 | 4.1097 | 2.8976 | 2.8976 | 2.7000 | 2.7000 | H11 | 2.6349 | 2.6349 | 2.2701 | 2.2701 | 1.0810 | 3.1225 | 3.3961 | 3.3961 | 2.8976 | 2.8976 | 4.0604 | 3.5378 | 1.7818 | H12 | 2.6349 | 2.6349 | 2.2701 | 2.2701 | 3.1225 | 1.0810 | 3.3961 | 3.3961 | 2.8976 | 2.8976 | 4.0604 | 1.7818 | 3.5378 | H13 | 3.3663 | 3.3663 | 2.2200 | 2.2200 | 2.4568 | 1.0834 | 4.2979 | 4.2979 | 2.7000 | 2.7000 | 3.5378 | 1.7818 | 2.3006 | H14 | 3.3663 | 3.3663 | 2.2200 | 2.2200 | 1.0834 | 2.4568 | 4.2979 | 4.2979 | 2.7000 | 2.7000 | 1.7818 | 3.5378 | 2.3006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 103.409 | C1 | C2 | H8 | 129.793 | |
C1 | C4 | C5 | 100.228 | C1 | C4 | C6 | 100.228 | |
C1 | C4 | H10 | 118.696 | C2 | C1 | C4 | 103.409 | |
C2 | C1 | H7 | 129.793 | C2 | C3 | C5 | 100.228 | |
C2 | C3 | C6 | 100.228 | C2 | C3 | H9 | 118.696 | |
C3 | C2 | H8 | 126.798 | C3 | C5 | C4 | 81.341 | |
C3 | C5 | H11 | 117.681 | C3 | C5 | H14 | 113.285 | |
C3 | C6 | C4 | 81.341 | C3 | C6 | H12 | 117.681 | |
C3 | C6 | H13 | 113.285 | C4 | C1 | H7 | 126.798 | |
C4 | C5 | H11 | 117.681 | C4 | C5 | H14 | 113.285 | |
C4 | C6 | H12 | 117.681 | C4 | C6 | H13 | 113.285 | |
C5 | C3 | C6 | 85.537 | C5 | C3 | H9 | 122.653 | |
C5 | C4 | C6 | 85.537 | C5 | C4 | H10 | 122.653 | |
C6 | C3 | H9 | 122.653 | C6 | C4 | H10 | 122.653 | |
H11 | C5 | H14 | 110.820 | H12 | C6 | H13 | 110.820 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.794 | |||
2 | C | -0.794 | |||
3 | C | -0.254 | |||
4 | C | -0.254 | |||
5 | C | -1.891 | |||
6 | C | -1.891 | |||
7 | H | 0.882 | |||
8 | H | 0.882 | |||
9 | H | 0.929 | |||
10 | H | 0.929 | |||
11 | H | 0.648 | |||
12 | H | 0.648 | |||
13 | H | 0.479 | |||
14 | H | 0.479 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.328 | 0.328 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.693 | 0.000 | 0.000 |
y | 0.000 | 9.589 | 0.000 |
z | 0.000 | 0.000 | 9.459 |
<r2> | 119.541 |
---|---|
(<r2>)1/2 | 10.933 |