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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -267.058584 |
Energy at 298.15K | -267.066776 |
HF Energy | -267.058584 |
Nuclear repulsion energy | 225.197955 |
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' | 3573 | 3162 | 2.56 | |||
2 | A' | 3516 | 3111 | 0.47 | |||
3 | A' | 3478 | 3078 | 0.78 | |||
4 | A' | 3418 | 3025 | 2.25 | |||
5 | A' | 3322 | 2940 | 1.59 | |||
6 | A' | 1859 | 1645 | 24.72 | |||
7 | A' | 1661 | 1470 | 6.43 | |||
8 | A' | 1626 | 1439 | 6.27 | |||
9 | A' | 1532 | 1356 | 8.99 | |||
10 | A' | 1483 | 1313 | 38.04 | |||
11 | A' | 1317 | 1166 | 2.27 | |||
12 | A' | 1232 | 1091 | 89.25 | |||
13 | A' | 1211 | 1072 | 16.58 | |||
14 | A' | 1169 | 1035 | 10.57 | |||
15 | A' | 1059 | 937 | 22.18 | |||
16 | A' | 1008 | 892 | 0.20 | |||
17 | A' | 847 | 749 | 0.94 | |||
18 | A' | 778 | 689 | 1.09 | |||
19 | A' | 580 | 513 | 6.29 | |||
20 | A' | 363 | 321 | 1.18 | |||
21 | A' | 207 | 184 | 1.35 | |||
22 | A" | 3566 | 3156 | 0.01 | |||
23 | A" | 3488 | 3087 | 0.01 | |||
24 | A" | 3411 | 3019 | 4.40 | |||
25 | A" | 1663 | 1472 | 5.98 | |||
26 | A" | 1584 | 1402 | 1.15 | |||
27 | A" | 1294 | 1146 | 0.05 | |||
28 | A" | 1234 | 1092 | 0.96 | |||
29 | A" | 1207 | 1069 | 1.68 | |||
30 | A" | 1115 | 987 | 3.19 | |||
31 | A" | 1017 | 900 | 2.55 | |||
32 | A" | 897 | 794 | 1.28 | |||
33 | A" | 596 | 527 | 0.11 | |||
34 | A" | 244 | 216 | 0.00 | |||
35 | A" | 152 | 135 | 0.04 | |||
36 | A" | 34 | 30 | 0.75 |
A | B | C |
---|---|---|
0.22587 | 0.08368 | 0.07256 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.555 | -0.592 | 0.000 |
C2 | -0.317 | -0.778 | 0.000 |
C3 | 0.331 | -2.194 | 0.000 |
C4 | 0.695 | 0.385 | 0.000 |
C5 | 0.331 | 1.668 | 0.757 |
C6 | 0.331 | 1.668 | -0.757 |
H7 | -0.447 | -2.970 | 0.000 |
H8 | 0.966 | -2.317 | -0.891 |
H9 | 0.966 | -2.317 | 0.891 |
H10 | 1.750 | 0.089 | 0.000 |
H11 | -0.641 | 1.681 | 1.261 |
H12 | 1.133 | 2.196 | 1.284 |
H13 | -0.641 | 1.681 | -1.261 |
H14 | 1.133 | 2.196 | -1.284 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2516 | 2.4753 | 2.4527 | 3.0390 | 3.0390 | 2.6242 | 3.1823 | 3.1823 | 3.3741 | 2.7555 | 4.0791 | 2.7555 | 4.0791 | C2 | 1.2516 | 1.5580 | 1.5419 | 2.6411 | 2.6411 | 2.1962 | 2.1932 | 2.1932 | 2.2415 | 2.7828 | 3.5484 | 2.7828 | 3.5484 | C3 | 2.4753 | 1.5580 | 2.6053 | 3.9358 | 3.9358 | 1.0986 | 1.1008 | 1.1008 | 2.6880 | 4.1903 | 4.6435 | 4.1903 | 4.6435 | C4 | 2.4527 | 1.5419 | 2.6053 | 1.5329 | 1.5329 | 3.5445 | 2.8585 | 2.8585 | 1.0960 | 2.2482 | 2.2619 | 2.2482 | 2.2619 | C5 | 3.0390 | 2.6411 | 3.9358 | 1.5329 | 1.5136 | 4.7635 | 4.3587 | 4.0376 | 2.2537 | 1.0953 | 1.0947 | 2.2400 | 2.2547 | C6 | 3.0390 | 2.6411 | 3.9358 | 1.5329 | 1.5136 | 4.7635 | 4.0376 | 4.3587 | 2.2537 | 2.2400 | 2.2547 | 1.0953 | 1.0947 | H7 | 2.6242 | 2.1962 | 1.0986 | 3.5445 | 4.7635 | 4.7635 | 1.7934 | 1.7934 | 3.7659 | 4.8236 | 5.5522 | 4.8236 | 5.5522 | H8 | 3.1823 | 2.1932 | 1.1008 | 2.8585 | 4.3587 | 4.0376 | 1.7934 | 1.7817 | 2.6826 | 4.8169 | 5.0120 | 4.3253 | 4.5328 | H9 | 3.1823 | 2.1932 | 1.1008 | 2.8585 | 4.0376 | 4.3587 | 1.7934 | 1.7817 | 2.6826 | 4.3253 | 4.5328 | 4.8169 | 5.0120 | H10 | 3.3741 | 2.2415 | 2.6880 | 1.0960 | 2.2537 | 2.2537 | 3.7659 | 2.6826 | 2.6826 | 3.1373 | 2.5430 | 3.1373 | 2.5430 | H11 | 2.7555 | 2.7828 | 4.1903 | 2.2482 | 1.0953 | 2.2400 | 4.8236 | 4.8169 | 4.3253 | 3.1373 | 1.8468 | 2.5225 | 3.1442 | H12 | 4.0791 | 3.5484 | 4.6435 | 2.2619 | 1.0947 | 2.2547 | 5.5522 | 5.0120 | 4.5328 | 2.5430 | 1.8468 | 3.1442 | 2.5671 | H13 | 2.7555 | 2.7828 | 4.1903 | 2.2482 | 2.2400 | 1.0953 | 4.8236 | 4.3253 | 4.8169 | 3.1373 | 2.5225 | 3.1442 | 1.8468 | H14 | 4.0791 | 3.5484 | 4.6435 | 2.2619 | 2.2547 | 1.0947 | 5.5522 | 4.5328 | 5.0120 | 2.5430 | 3.1442 | 2.5671 | 1.8468 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 123.161 | O1 | C2 | C4 | 122.464 | |
C2 | C3 | H7 | 110.323 | C2 | C3 | H8 | 109.966 | |
C2 | C3 | H9 | 109.966 | C2 | C4 | C5 | 118.395 | |
C2 | C4 | C6 | 118.395 | C2 | C4 | H10 | 115.322 | |
C3 | C2 | C4 | 114.375 | C4 | C5 | C6 | 60.417 | |
C4 | C5 | H11 | 116.629 | C4 | C5 | H12 | 117.849 | |
C4 | C6 | C5 | 60.417 | C4 | C6 | H13 | 116.629 | |
C4 | C6 | H14 | 117.849 | C5 | C4 | C6 | 59.166 | |
C5 | C4 | H10 | 117.049 | C5 | C6 | H13 | 117.426 | |
C5 | C6 | H14 | 118.765 | C6 | C4 | H10 | 117.049 | |
C6 | C5 | H11 | 117.426 | C6 | C5 | H12 | 118.765 | |
H7 | C3 | H8 | 109.250 | H7 | C3 | H9 | 109.250 | |
H8 | C3 | H9 | 108.047 | H11 | C5 | H12 | 114.978 | |
H13 | C6 | H14 | 114.978 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.188 | |||
2 | C | 0.157 | |||
3 | C | -0.253 | |||
4 | C | -0.110 | |||
5 | C | -0.166 | |||
6 | C | -0.166 | |||
7 | H | 0.090 | |||
8 | H | 0.089 | |||
9 | H | 0.089 | |||
10 | H | 0.086 | |||
11 | H | 0.096 | |||
12 | H | 0.090 | |||
13 | H | 0.096 | |||
14 | H | 0.090 |
x | y | z | Total | |
---|---|---|---|---|
1.742 | -0.032 | 0.000 | 1.743 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.491 | 0.176 | 0.000 |
y | 0.176 | 5.042 | 0.000 |
z | 0.000 | 0.000 | 3.302 |
<r2> | 173.948 |
---|---|
(<r2>)1/2 | 13.189 |