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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -269.093551 |
Energy at 298.15K | -269.103167 |
HF Energy | -269.093551 |
Nuclear repulsion energy | 233.398687 |
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 | 3131 | 3012 | 8.35 | |||
2 | A | 3126 | 3007 | 12.85 | |||
3 | A | 3067 | 2950 | 17.42 | |||
4 | A | 3050 | 2934 | 5.66 | |||
5 | A | 1777 | 1710 | 143.14 | |||
6 | A | 1559 | 1499 | 2.12 | |||
7 | A | 1505 | 1448 | 0.10 | |||
8 | A | 1372 | 1320 | 0.01 | |||
9 | A | 1335 | 1284 | 5.78 | |||
10 | A | 1259 | 1211 | 0.02 | |||
11 | A | 1187 | 1142 | 0.07 | |||
12 | A | 1038 | 998 | 0.98 | |||
13 | A | 1007 | 969 | 0.29 | |||
14 | A | 892 | 858 | 0.57 | |||
15 | A | 807 | 776 | 0.11 | |||
16 | A | 705 | 679 | 1.26 | |||
17 | A | 566 | 545 | 4.75 | |||
18 | A | 235 | 226 | 0.06 | |||
19 | B | 3136 | 3017 | 27.71 | |||
20 | B | 3126 | 3008 | 15.84 | |||
21 | B | 3073 | 2956 | 28.57 | |||
22 | B | 3049 | 2933 | 5.11 | |||
23 | B | 1550 | 1491 | 7.07 | |||
24 | B | 1504 | 1447 | 23.70 | |||
25 | B | 1374 | 1321 | 0.45 | |||
26 | B | 1339 | 1288 | 1.02 | |||
27 | B | 1284 | 1235 | 0.13 | |||
28 | B | 1211 | 1165 | 0.17 | |||
29 | B | 1112 | 1070 | 80.67 | |||
30 | B | 975 | 938 | 18.21 | |||
31 | B | 949 | 913 | 2.86 | |||
32 | B | 851 | 819 | 18.76 | |||
33 | B | 591 | 569 | 3.00 | |||
34 | B | 477 | 459 | 0.35 | |||
35 | B | 446 | 429 | 5.88 | |||
36 | B | 98 | 94 | 4.35 |
A | B | C |
---|---|---|
0.21830 | 0.10922 | 0.07869 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.161 |
C2 | 0.000 | 0.000 | 0.934 |
C3 | 0.000 | 1.249 | 0.025 |
C4 | 0.000 | -1.249 | 0.025 |
C5 | 0.312 | 0.714 | -1.390 |
C6 | -0.312 | -0.714 | -1.390 |
H7 | -1.010 | 1.681 | 0.057 |
H8 | 1.010 | -1.681 | 0.057 |
H9 | 0.701 | 1.999 | 0.399 |
H10 | -0.701 | -1.999 | 0.399 |
H11 | -0.095 | 1.347 | -2.182 |
H12 | 0.095 | -1.347 | -2.182 |
H13 | 1.397 | 0.637 | -1.528 |
H14 | -1.397 | -0.637 | -1.528 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2268 | 2.4741 | 2.4741 | 3.6354 | 3.6354 | 2.8757 | 2.8757 | 2.7549 | 2.7549 | 4.5479 | 4.5479 | 3.9950 | 3.9950 | C2 | 1.2268 | 1.5445 | 1.5445 | 2.4513 | 2.4513 | 2.1481 | 2.1481 | 2.1847 | 2.1847 | 3.3960 | 3.3960 | 2.9010 | 2.9010 | C3 | 2.4741 | 1.5445 | 2.4974 | 1.5446 | 2.4397 | 1.0994 | 3.0991 | 1.0929 | 3.3435 | 2.2111 | 3.4086 | 2.1764 | 2.8135 | C4 | 2.4741 | 1.5445 | 2.4974 | 2.4397 | 1.5446 | 3.0991 | 1.0994 | 3.3435 | 1.0929 | 3.4086 | 2.2111 | 2.8135 | 2.1764 | C5 | 3.6354 | 2.4513 | 1.5446 | 2.4397 | 1.5586 | 2.1863 | 2.8842 | 2.2371 | 3.4043 | 1.0925 | 2.2188 | 1.0962 | 2.1828 | C6 | 3.6354 | 2.4513 | 2.4397 | 1.5446 | 1.5586 | 2.8842 | 2.1863 | 3.4043 | 2.2371 | 2.2188 | 1.0925 | 2.1828 | 1.0962 | H7 | 2.8757 | 2.1481 | 1.0994 | 3.0991 | 2.1863 | 2.8842 | 3.9224 | 1.7738 | 3.7086 | 2.4423 | 3.9250 | 3.0657 | 2.8341 | H8 | 2.8757 | 2.1481 | 3.0991 | 1.0994 | 2.8842 | 2.1863 | 3.9224 | 3.7086 | 1.7738 | 3.9250 | 2.4423 | 2.8341 | 3.0657 | H9 | 2.7549 | 2.1847 | 1.0929 | 3.3435 | 2.2371 | 3.4043 | 1.7738 | 3.7086 | 4.2365 | 2.7787 | 4.2694 | 2.4605 | 3.8807 | H10 | 2.7549 | 2.1847 | 3.3435 | 1.0929 | 3.4043 | 2.2371 | 3.7086 | 1.7738 | 4.2365 | 4.2694 | 2.7787 | 3.8807 | 2.4605 | H11 | 4.5479 | 3.3960 | 2.2111 | 3.4086 | 1.0925 | 2.2188 | 2.4423 | 3.9250 | 2.7787 | 4.2694 | 2.7012 | 1.7773 | 2.4617 | H12 | 4.5479 | 3.3960 | 3.4086 | 2.2111 | 2.2188 | 1.0925 | 3.9250 | 2.4423 | 4.2694 | 2.7787 | 2.7012 | 2.4617 | 1.7773 | H13 | 3.9950 | 2.9010 | 2.1764 | 2.8135 | 1.0962 | 2.1828 | 3.0657 | 2.8341 | 2.4605 | 3.8807 | 1.7773 | 2.4617 | 3.0705 | H14 | 3.9950 | 2.9010 | 2.8135 | 2.1764 | 2.1828 | 1.0962 | 2.8341 | 3.0657 | 3.8807 | 2.4605 | 2.4617 | 1.7773 | 3.0705 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 126.054 | O1 | C2 | C4 | 126.054 | |
C2 | C3 | C5 | 105.030 | C2 | C3 | H7 | 107.481 | |
C2 | C3 | H9 | 110.691 | C2 | C4 | C6 | 105.030 | |
C2 | C4 | H8 | 107.481 | C2 | C4 | H10 | 110.691 | |
C3 | C2 | C4 | 107.892 | C3 | C5 | C6 | 103.660 | |
C3 | C5 | H11 | 112.834 | C3 | C5 | H13 | 109.836 | |
C4 | C6 | C5 | 103.660 | C4 | C6 | H12 | 112.834 | |
C4 | C6 | H14 | 109.836 | C5 | C3 | H7 | 110.428 | |
C5 | C3 | H9 | 114.956 | C5 | C6 | H12 | 112.448 | |
C5 | C6 | H14 | 109.374 | C6 | C4 | H8 | 110.428 | |
C6 | C4 | H10 | 114.956 | C6 | C5 | H11 | 112.448 | |
C6 | C5 | H13 | 109.374 | H7 | C3 | H9 | 108.020 | |
H8 | C4 | H10 | 108.020 | H11 | C5 | H13 | 108.586 | |
H12 | C6 | H14 | 108.586 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.450 | |||
2 | C | 0.450 | |||
3 | C | -0.461 | |||
4 | C | -0.461 | |||
5 | C | -0.387 | |||
6 | C | -0.387 | |||
7 | H | 0.228 | |||
8 | H | 0.228 | |||
9 | H | 0.223 | |||
10 | H | 0.223 | |||
11 | H | 0.198 | |||
12 | H | 0.198 | |||
13 | H | 0.199 | |||
14 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.708 | 2.708 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.967 | 0.031 | 0.000 |
y | 0.031 | 7.299 | 0.000 |
z | 0.000 | 0.000 | 7.976 |
<r2> | 155.081 |
---|---|
(<r2>)1/2 | 12.453 |