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 | -234.584697 |
Energy at 298.15K | -234.593910 |
HF Energy | -234.584697 |
Nuclear repulsion energy | 206.748452 |
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 | 3142 | 3005 | 52.47 | |||
2 | A | 3133 | 2996 | 0.33 | |||
3 | A | 3086 | 2952 | 12.92 | |||
4 | A | 3055 | 2923 | 3.11 | |||
5 | A | 3052 | 2920 | 10.11 | |||
6 | A | 2391 | 2287 | 0.00 | |||
7 | A | 1514 | 1448 | 0.56 | |||
8 | A | 1496 | 1431 | 10.66 | |||
9 | A | 1493 | 1428 | 2.57 | |||
10 | A | 1417 | 1355 | 1.55 | |||
11 | A | 1357 | 1298 | 0.05 | |||
12 | A | 1296 | 1239 | 0.05 | |||
13 | A | 1117 | 1068 | 0.97 | |||
14 | A | 1091 | 1044 | 0.21 | |||
15 | A | 1004 | 961 | 0.02 | |||
16 | A | 803 | 768 | 3.23 | |||
17 | A | 702 | 672 | 0.04 | |||
18 | A | 523 | 500 | 0.45 | |||
19 | A | 302 | 289 | 5.10 | |||
20 | A | 209 | 200 | 0.46 | |||
21 | A | 135 | 129 | 3.18 | |||
22 | A | 35 | 33 | 0.22 | |||
23 | B | 3142 | 3005 | 11.14 | |||
24 | B | 3133 | 2996 | 69.95 | |||
25 | B | 3086 | 2952 | 3.29 | |||
26 | B | 3055 | 2922 | 63.44 | |||
27 | B | 3053 | 2920 | 44.63 | |||
28 | B | 1515 | 1449 | 7.08 | |||
29 | B | 1496 | 1431 | 3.18 | |||
30 | B | 1493 | 1428 | 6.41 | |||
31 | B | 1417 | 1355 | 5.31 | |||
32 | B | 1369 | 1309 | 30.93 | |||
33 | B | 1294 | 1238 | 0.57 | |||
34 | B | 1174 | 1123 | 0.02 | |||
35 | B | 1111 | 1063 | 1.16 | |||
36 | B | 1088 | 1041 | 5.84 | |||
37 | B | 937 | 896 | 1.04 | |||
38 | B | 803 | 768 | 0.82 | |||
39 | B | 516 | 493 | 3.88 | |||
40 | B | 375 | 359 | 3.19 | |||
41 | B | 222 | 212 | 0.03 | |||
42 | B | 106 | 101 | 2.88 |
A | B | C |
---|---|---|
0.42223 | 0.04231 | 0.04138 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.178 | 0.574 | -0.314 |
C2 | 0.178 | -0.574 | -0.314 |
C3 | -0.522 | 1.991 | -0.269 |
C4 | 0.522 | -1.991 | -0.269 |
C5 | 0.522 | 2.853 | 0.447 |
C6 | -0.522 | -2.853 | 0.447 |
H7 | -0.658 | 2.357 | -1.295 |
H8 | -1.497 | 2.109 | 0.221 |
H9 | 0.658 | -2.357 | -1.295 |
H10 | 1.497 | -2.109 | 0.221 |
H11 | 0.224 | 3.906 | 0.452 |
H12 | 0.650 | 2.532 | 1.484 |
H13 | 1.494 | 2.779 | -0.047 |
H14 | -0.224 | -3.906 | 0.452 |
H15 | -0.650 | -2.532 | 1.484 |
H16 | -1.494 | -2.779 | -0.047 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2020 | 1.4590 | 2.6593 | 2.5031 | 3.5274 | 2.0911 | 2.0933 | 3.2020 | 3.2082 | 3.4421 | 2.7843 | 2.7803 | 4.5446 | 3.6196 | 3.6113 | C2 | 1.2020 | 2.6593 | 1.4590 | 3.5274 | 2.5031 | 3.2020 | 3.2082 | 2.0911 | 2.0933 | 4.5446 | 3.6196 | 3.6113 | 3.4421 | 2.7843 | 2.7803 | C3 | 1.4590 | 2.6593 | 4.1168 | 1.5325 | 4.8970 | 1.0972 | 1.0972 | 4.6207 | 4.5969 | 2.1778 | 2.1775 | 2.1765 | 5.9480 | 4.8529 | 4.8727 | C4 | 2.6593 | 1.4590 | 4.1168 | 4.8970 | 1.5325 | 4.6207 | 4.5969 | 1.0972 | 1.0972 | 5.9480 | 4.8529 | 4.8727 | 2.1778 | 2.1775 | 2.1765 | C5 | 2.5031 | 3.5274 | 1.5325 | 4.8970 | 5.8015 | 2.1616 | 2.1640 | 5.4956 | 5.0626 | 1.0938 | 1.0927 | 1.0927 | 6.8000 | 5.6086 | 6.0025 | C6 | 3.5274 | 2.5031 | 4.8970 | 1.5325 | 5.8015 | 5.4956 | 5.0626 | 2.1616 | 2.1640 | 6.8000 | 5.6086 | 6.0025 | 1.0938 | 1.0927 | 1.0927 | H7 | 2.0911 | 3.2020 | 1.0972 | 4.6207 | 2.1616 | 5.4956 | 1.7500 | 4.8944 | 5.1855 | 2.4951 | 3.0759 | 2.5231 | 6.5162 | 5.6239 | 5.3510 | H8 | 2.0933 | 3.2082 | 1.0972 | 4.5969 | 2.1640 | 5.0626 | 1.7500 | 5.1855 | 5.1732 | 2.4984 | 2.5268 | 3.0769 | 6.1525 | 4.8845 | 4.8953 | H9 | 3.2020 | 2.0911 | 4.6207 | 1.0972 | 5.4956 | 2.1616 | 4.8944 | 5.1855 | 1.7500 | 6.5162 | 5.6239 | 5.3510 | 2.4951 | 3.0759 | 2.5231 | H10 | 3.2082 | 2.0933 | 4.5969 | 1.0972 | 5.0626 | 2.1640 | 5.1855 | 5.1732 | 1.7500 | 6.1525 | 4.8845 | 4.8953 | 2.4984 | 2.5268 | 3.0769 | H11 | 3.4421 | 4.5446 | 2.1778 | 5.9480 | 1.0938 | 6.8000 | 2.4951 | 2.4984 | 6.5162 | 6.1525 | 1.7698 | 1.7698 | 7.8240 | 6.5785 | 6.9195 | H12 | 2.7843 | 3.6196 | 2.1775 | 4.8529 | 1.0927 | 5.6086 | 3.0759 | 2.5268 | 5.6239 | 4.8845 | 1.7698 | 1.7651 | 6.5785 | 5.2291 | 5.9286 | H13 | 2.7803 | 3.6113 | 2.1765 | 4.8727 | 1.0927 | 6.0025 | 2.5231 | 3.0769 | 5.3510 | 4.8953 | 1.7698 | 1.7651 | 6.9195 | 5.9286 | 6.3098 | H14 | 4.5446 | 3.4421 | 5.9480 | 2.1778 | 6.8000 | 1.0938 | 6.5162 | 6.1525 | 2.4951 | 2.4984 | 7.8240 | 6.5785 | 6.9195 | 1.7698 | 1.7698 | H15 | 3.6196 | 2.7843 | 4.8529 | 2.1775 | 5.6086 | 1.0927 | 5.6239 | 4.8845 | 3.0759 | 2.5268 | 6.5785 | 5.2291 | 5.9286 | 1.7698 | 1.7651 | H16 | 3.6113 | 2.7803 | 4.8727 | 2.1765 | 6.0025 | 1.0927 | 5.3510 | 4.8953 | 2.5231 | 3.0769 | 6.9195 | 5.9286 | 6.3098 | 1.7698 | 1.7651 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 175.977 | C1 | C3 | C5 | 113.575 | |
C1 | C3 | H7 | 108.959 | C1 | C3 | H8 | 109.132 | |
C2 | C1 | C3 | 175.977 | C2 | C4 | C6 | 113.575 | |
C2 | C4 | H9 | 108.959 | C2 | C4 | H10 | 109.132 | |
C3 | C5 | H11 | 110.937 | C3 | C5 | H12 | 110.974 | |
C3 | C5 | H13 | 110.895 | C4 | C6 | H14 | 110.937 | |
C4 | C6 | H15 | 110.974 | C4 | C6 | H16 | 110.895 | |
C5 | C3 | H7 | 109.457 | C5 | C3 | H8 | 109.642 | |
C6 | C4 | H9 | 109.457 | C6 | C4 | H10 | 109.642 | |
H7 | C3 | H8 | 105.778 | H9 | C4 | H10 | 105.778 | |
H11 | C5 | H12 | 108.081 | H11 | C5 | H13 | 108.084 | |
H12 | C5 | H13 | 107.739 | H14 | C6 | H15 | 108.081 | |
H14 | C6 | H16 | 108.084 | H15 | C6 | H15 | 0.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.081 | |||
2 | C | -0.081 | |||
3 | C | -0.262 | |||
4 | C | -0.262 | |||
5 | C | -0.315 | |||
6 | C | -0.315 | |||
7 | H | 0.145 | |||
8 | H | 0.145 | |||
9 | H | 0.145 | |||
10 | H | 0.145 | |||
11 | H | 0.116 | |||
12 | H | 0.125 | |||
13 | H | 0.126 | |||
14 | H | 0.116 | |||
15 | H | 0.125 | |||
16 | H | 0.126 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.047 | 0.047 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.429 | 0.000 | 0.000 |
y | 0.000 | 13.934 | 0.000 |
z | 0.000 | 0.000 | 8.293 |
<r2> | 283.042 |
---|---|
(<r2>)1/2 | 16.824 |