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 | -345.459839 |
Energy at 298.15K | -345.468130 |
HF Energy | -345.459839 |
Nuclear repulsion energy | 295.098270 |
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 | 3090 | 3058 | 10.20 | |||
2 | A | 3031 | 2999 | 6.74 | |||
3 | A | 3010 | 2978 | 3.48 | |||
4 | A | 2970 | 2939 | 0.15 | |||
5 | A | 1753 | 1735 | 19.61 | |||
6 | A | 1441 | 1426 | 1.77 | |||
7 | A | 1435 | 1420 | 24.60 | |||
8 | A | 1421 | 1407 | 10.70 | |||
9 | A | 1344 | 1330 | 7.59 | |||
10 | A | 1238 | 1225 | 23.30 | |||
11 | A | 1111 | 1099 | 2.28 | |||
12 | A | 1041 | 1030 | 0.69 | |||
13 | A | 908 | 899 | 1.54 | |||
14 | A | 769 | 761 | 0.30 | |||
15 | A | 606 | 600 | 2.44 | |||
16 | A | 474 | 469 | 4.17 | |||
17 | A | 314 | 311 | 0.80 | |||
18 | A | 172 | 171 | 0.18 | |||
19 | A | 139 | 137 | 0.74 | |||
20 | A | 69 | 68 | 6.70 | |||
21 | B | 3090 | 3058 | 10.95 | |||
22 | B | 3080 | 3048 | 8.13 | |||
23 | B | 3031 | 2999 | 0.65 | |||
24 | B | 2969 | 2939 | 4.85 | |||
25 | B | 1723 | 1705 | 319.21 | |||
26 | B | 1435 | 1420 | 0.97 | |||
27 | B | 1434 | 1419 | 33.69 | |||
28 | B | 1343 | 1329 | 110.40 | |||
29 | B | 1197 | 1184 | 112.94 | |||
30 | B | 1147 | 1135 | 210.87 | |||
31 | B | 1025 | 1014 | 15.30 | |||
32 | B | 965 | 955 | 1.82 | |||
33 | B | 860 | 851 | 38.04 | |||
34 | B | 784 | 776 | 18.45 | |||
35 | B | 532 | 526 | 26.35 | |||
36 | B | 485 | 480 | 0.74 | |||
37 | B | 401 | 397 | 1.04 | |||
38 | B | 173 | 171 | 0.69 | |||
39 | B | 45 | 45 | 9.20 |
A | B | C |
---|---|---|
0.13585 | 0.06518 | 0.05125 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.016 |
C2 | 0.000 | 1.239 | 0.103 |
C3 | 0.000 | -1.239 | 0.103 |
C4 | -1.366 | 1.751 | -0.295 |
C5 | 1.366 | -1.751 | -0.295 |
O6 | 1.045 | 1.721 | -0.300 |
O7 | -1.045 | -1.721 | -0.300 |
H8 | -0.905 | -0.033 | 1.639 |
H9 | 0.905 | 0.033 | 1.639 |
H10 | -1.276 | 2.513 | -1.079 |
H11 | -1.997 | 0.915 | -0.638 |
H12 | -1.874 | 2.187 | 0.582 |
H13 | 1.276 | -2.513 | -1.079 |
H14 | 1.997 | -0.915 | -0.638 |
H15 | 1.874 | -2.187 | 0.582 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5394 | 1.5394 | 2.5789 | 2.5789 | 2.4055 | 2.4055 | 1.0990 | 1.0990 | 3.5120 | 2.7498 | 2.9128 | 3.5120 | 2.7498 | 2.9128 | C2 | 1.5394 | 2.4785 | 1.5118 | 3.3114 | 1.2190 | 3.1648 | 2.1904 | 2.1522 | 2.1560 | 2.1547 | 2.1541 | 4.1360 | 3.0292 | 3.9344 | C3 | 1.5394 | 2.4785 | 3.3114 | 1.5118 | 3.1648 | 1.2190 | 2.1522 | 2.1904 | 4.1360 | 3.0292 | 3.9344 | 2.1560 | 2.1547 | 2.1541 | C4 | 2.5789 | 1.5118 | 3.3114 | 4.4413 | 2.4106 | 3.4866 | 2.6716 | 3.4419 | 1.0970 | 1.1027 | 1.1031 | 5.0771 | 4.3047 | 5.1743 | C5 | 2.5789 | 3.3114 | 1.5118 | 4.4413 | 3.4866 | 2.4106 | 3.4419 | 2.6716 | 5.0771 | 4.3047 | 5.1743 | 1.0970 | 1.1027 | 1.1031 | O6 | 2.4055 | 1.2190 | 3.1648 | 2.4106 | 3.4866 | 4.0262 | 3.2619 | 2.5745 | 2.5730 | 3.1648 | 3.0849 | 4.3112 | 2.8224 | 4.0908 | O7 | 2.4055 | 3.1648 | 1.2190 | 3.4866 | 2.4106 | 4.0262 | 2.5745 | 3.2619 | 4.3112 | 2.8224 | 4.0908 | 2.5730 | 3.1648 | 3.0849 | H8 | 1.0990 | 2.1904 | 2.1522 | 2.6716 | 3.4419 | 3.2619 | 2.5745 | 1.8111 | 3.7430 | 2.6975 | 2.6434 | 4.2770 | 3.7925 | 3.6715 | H9 | 1.0990 | 2.1522 | 2.1904 | 3.4419 | 2.6716 | 2.5745 | 3.2619 | 1.8111 | 4.2770 | 3.7925 | 3.6715 | 3.7430 | 2.6975 | 2.6434 | H10 | 3.5120 | 2.1560 | 4.1360 | 1.0970 | 5.0771 | 2.5730 | 4.3112 | 3.7430 | 4.2770 | 1.8082 | 1.7948 | 5.6373 | 4.7599 | 5.8968 | H11 | 2.7498 | 2.1547 | 3.0292 | 1.1027 | 4.3047 | 3.1648 | 2.8224 | 2.6975 | 3.7925 | 1.8082 | 1.7666 | 4.7599 | 4.3929 | 5.1082 | H12 | 2.9128 | 2.1541 | 3.9344 | 1.1031 | 5.1743 | 3.0849 | 4.0908 | 2.6434 | 3.6715 | 1.7948 | 1.7666 | 5.8968 | 5.1082 | 5.7604 | H13 | 3.5120 | 4.1360 | 2.1560 | 5.0771 | 1.0970 | 4.3112 | 2.5730 | 4.2770 | 3.7430 | 5.6373 | 4.7599 | 5.8968 | 1.8082 | 1.7948 | H14 | 2.7498 | 3.0292 | 2.1547 | 4.3047 | 1.1027 | 2.8224 | 3.1648 | 3.7925 | 2.6975 | 4.7599 | 4.3929 | 5.1082 | 1.8082 | 1.7666 | H15 | 2.9128 | 3.9344 | 2.1541 | 5.1743 | 1.1031 | 4.0908 | 3.0849 | 3.6715 | 2.6434 | 5.8968 | 5.1082 | 5.7604 | 1.7948 | 1.7666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 115.387 | C1 | C2 | O6 | 120.952 | |
C1 | C3 | C5 | 115.387 | C1 | C3 | O7 | 120.952 | |
C2 | C1 | C3 | 107.222 | C2 | C1 | H8 | 111.140 | |
C2 | C1 | H9 | 108.160 | C2 | C4 | H10 | 110.461 | |
C2 | C4 | H11 | 110.016 | C2 | C4 | H12 | 109.946 | |
C3 | C1 | H8 | 108.160 | C3 | C1 | H9 | 111.140 | |
C3 | C5 | H13 | 110.461 | C3 | C5 | H14 | 110.016 | |
C3 | C5 | H15 | 109.946 | C4 | C2 | O6 | 123.595 | |
C5 | C3 | O7 | 123.595 | H8 | C1 | H9 | 110.971 | |
H10 | C4 | H11 | 110.581 | H10 | C4 | H12 | 109.329 | |
H11 | C4 | H12 | 106.426 | H13 | C5 | H14 | 110.581 | |
H13 | C5 | H15 | 109.329 | H14 | C5 | H15 | 106.426 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.595 | |||
2 | C | 0.286 | |||
3 | C | 0.286 | |||
4 | C | -0.714 | |||
5 | C | -0.714 | |||
6 | O | -0.259 | |||
7 | O | -0.259 | |||
8 | H | 0.247 | |||
9 | H | 0.247 | |||
10 | H | 0.243 | |||
11 | H | 0.252 | |||
12 | H | 0.241 | |||
13 | H | 0.243 | |||
14 | H | 0.252 | |||
15 | H | 0.241 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.499 | 1.499 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.044 | -0.633 | 0.000 |
y | -0.633 | 10.641 | 0.000 |
z | 0.000 | 0.000 | 7.573 |
<r2> | 231.318 |
---|---|
(<r2>)1/2 | 15.209 |