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 | -270.293351 |
Energy at 298.15K | -270.302988 |
HF Energy | -270.293351 |
Nuclear repulsion energy | 235.742048 |
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 | 3145 | 3024 | 4.46 | |||
2 | A | 3129 | 3009 | 19.94 | |||
3 | A | 3064 | 2947 | 24.23 | |||
4 | A | 3058 | 2941 | 3.28 | |||
5 | A | 1841 | 1771 | 261.84 | |||
6 | A | 1490 | 1433 | 2.28 | |||
7 | A | 1427 | 1372 | 0.01 | |||
8 | A | 1333 | 1282 | 0.20 | |||
9 | A | 1295 | 1246 | 1.61 | |||
10 | A | 1210 | 1164 | 0.14 | |||
11 | A | 1176 | 1131 | 0.38 | |||
12 | A | 1046 | 1006 | 0.83 | |||
13 | A | 949 | 913 | 0.23 | |||
14 | A | 920 | 885 | 0.45 | |||
15 | A | 825 | 793 | 1.72 | |||
16 | A | 712 | 684 | 0.58 | |||
17 | A | 565 | 543 | 6.15 | |||
18 | A | 232 | 223 | 0.13 | |||
19 | B | 3146 | 3025 | 19.55 | |||
20 | B | 3135 | 3015 | 28.23 | |||
21 | B | 3069 | 2951 | 37.35 | |||
22 | B | 3058 | 2940 | 4.67 | |||
23 | B | 1473 | 1417 | 5.94 | |||
24 | B | 1427 | 1372 | 22.83 | |||
25 | B | 1329 | 1278 | 2.34 | |||
26 | B | 1290 | 1241 | 15.96 | |||
27 | B | 1248 | 1200 | 9.34 | |||
28 | B | 1175 | 1129 | 53.49 | |||
29 | B | 1154 | 1109 | 3.84 | |||
30 | B | 982 | 944 | 9.38 | |||
31 | B | 917 | 881 | 0.50 | |||
32 | B | 846 | 813 | 9.13 | |||
33 | B | 586 | 563 | 2.41 | |||
34 | B | 474 | 456 | 7.39 | |||
35 | B | 450 | 433 | 2.04 | |||
36 | B | 105 | 101 | 5.37 |
A | B | C |
---|---|---|
0.22232 | 0.11209 | 0.08058 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.127 |
C2 | 0.000 | 0.000 | 0.919 |
C3 | 0.000 | 1.235 | 0.029 |
C4 | 0.000 | -1.235 | 0.029 |
C5 | 0.301 | 0.707 | -1.373 |
C6 | -0.301 | -0.707 | -1.373 |
H7 | -1.014 | 1.665 | 0.083 |
H8 | 1.014 | -1.665 | 0.083 |
H9 | 0.693 | 1.993 | 0.414 |
H10 | -0.693 | -1.993 | 0.414 |
H11 | -0.104 | 1.340 | -2.172 |
H12 | 0.104 | -1.340 | -2.172 |
H13 | 1.390 | 0.646 | -1.524 |
H14 | -1.390 | -0.646 | -1.524 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2088 | 2.4351 | 2.4351 | 3.5842 | 3.5842 | 2.8248 | 2.8248 | 2.7186 | 2.7186 | 4.5047 | 4.5047 | 3.9601 | 3.9601 | C2 | 1.2088 | 1.5224 | 1.5224 | 2.4175 | 2.4175 | 2.1210 | 2.1210 | 2.1699 | 2.1699 | 3.3703 | 3.3703 | 2.8837 | 2.8837 | C3 | 2.4351 | 1.5224 | 2.4709 | 1.5286 | 2.4148 | 1.1024 | 3.0732 | 1.0964 | 3.3246 | 2.2059 | 3.3896 | 2.1658 | 2.8077 | C4 | 2.4351 | 1.5224 | 2.4709 | 2.4148 | 1.5286 | 3.0732 | 1.1024 | 3.3246 | 1.0964 | 3.3896 | 2.2059 | 2.8077 | 2.1658 | C5 | 3.5842 | 2.4175 | 1.5286 | 2.4148 | 1.5373 | 2.1838 | 2.8736 | 2.2362 | 3.3873 | 1.0969 | 2.2064 | 1.1004 | 2.1710 | C6 | 3.5842 | 2.4175 | 2.4148 | 1.5286 | 1.5373 | 2.8736 | 2.1838 | 3.3873 | 2.2362 | 2.2064 | 1.0969 | 2.1710 | 1.1004 | H7 | 2.8248 | 2.1210 | 1.1024 | 3.0732 | 2.1838 | 2.8736 | 3.8991 | 1.7687 | 3.6875 | 2.4532 | 3.9203 | 3.0657 | 2.8402 | H8 | 2.8248 | 2.1210 | 3.0732 | 1.1024 | 2.8736 | 2.1838 | 3.8991 | 3.6875 | 1.7687 | 3.9203 | 2.4532 | 2.8402 | 3.0657 | H9 | 2.7186 | 2.1699 | 1.0964 | 3.3246 | 2.2362 | 3.3873 | 1.7687 | 3.6875 | 4.2205 | 2.7832 | 4.2595 | 2.4608 | 3.8803 | H10 | 2.7186 | 2.1699 | 3.3246 | 1.0964 | 3.3873 | 2.2362 | 3.6875 | 1.7687 | 4.2205 | 4.2595 | 2.7832 | 3.8803 | 2.4608 | H11 | 4.5047 | 3.3703 | 2.2059 | 3.3896 | 1.0969 | 2.2064 | 2.4532 | 3.9203 | 2.7832 | 4.2595 | 2.6886 | 1.7702 | 2.4529 | H12 | 4.5047 | 3.3703 | 3.3896 | 2.2059 | 2.2064 | 1.0969 | 3.9203 | 2.4532 | 4.2595 | 2.7832 | 2.6886 | 2.4529 | 1.7702 | H13 | 3.9601 | 2.8837 | 2.1658 | 2.8077 | 1.1004 | 2.1710 | 3.0657 | 2.8402 | 2.4608 | 3.8803 | 1.7702 | 2.4529 | 3.0649 | H14 | 3.9601 | 2.8837 | 2.8077 | 2.1658 | 2.1710 | 1.1004 | 2.8402 | 3.0657 | 3.8803 | 2.4608 | 2.4529 | 1.7702 | 3.0649 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.757 | O1 | C2 | C4 | 125.757 | |
C2 | C3 | C5 | 104.812 | C2 | C3 | H7 | 106.718 | |
C2 | C3 | H9 | 110.858 | C2 | C4 | C6 | 104.812 | |
C2 | C4 | H8 | 106.718 | C2 | C4 | H10 | 110.858 | |
C3 | C2 | C4 | 108.485 | C3 | C5 | C6 | 103.926 | |
C3 | C5 | H11 | 113.300 | C3 | C5 | H13 | 109.869 | |
C4 | C6 | C5 | 103.926 | C4 | C6 | H12 | 113.300 | |
C4 | C6 | H14 | 109.869 | C5 | C3 | H7 | 111.169 | |
C5 | C3 | H9 | 115.858 | C5 | C6 | H12 | 112.705 | |
C5 | C6 | H14 | 109.669 | C6 | C4 | H8 | 111.169 | |
C6 | C4 | H10 | 115.858 | C6 | C5 | H11 | 112.705 | |
C6 | C5 | H13 | 109.669 | H7 | C3 | H9 | 107.107 | |
H8 | C4 | H10 | 107.107 | H11 | C5 | H13 | 107.347 | |
H12 | C6 | H14 | 107.347 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.647 | |||
2 | C | 0.250 | |||
3 | C | 0.378 | |||
4 | C | 0.378 | |||
5 | C | 0.658 | |||
6 | C | 0.658 | |||
7 | H | -0.124 | |||
8 | H | -0.124 | |||
9 | H | -0.194 | |||
10 | H | -0.194 | |||
11 | H | -0.213 | |||
12 | H | -0.213 | |||
13 | H | -0.306 | |||
14 | H | -0.306 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.262 | 3.262 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.480 | 0.094 | 0.000 |
y | 0.094 | 9.413 | 0.000 |
z | 0.000 | 0.000 | 10.160 |
<r2> | 152.659 |
---|---|
(<r2>)1/2 | 12.356 |