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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -232.270624 |
Energy at 298.15K | -232.263358 |
HF Energy | -232.449970 |
Nuclear repulsion energy | 179.994654 |
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 | 3266 | 3152 | 7.24 | |||
2 | A | 3175 | 3064 | 0.34 | |||
3 | A | 3137 | 3027 | 12.09 | |||
4 | A | 3125 | 3015 | 26.64 | |||
5 | A | 3081 | 2973 | 17.94 | |||
6 | A | 3063 | 2955 | 44.18 | |||
7 | A | 3030 | 2924 | 21.56 | |||
8 | A | 3002 | 2897 | 52.06 | |||
9 | A | 1726 | 1666 | 107.76 | |||
10 | A | 1508 | 1456 | 7.63 | |||
11 | A | 1501 | 1449 | 8.10 | |||
12 | A | 1490 | 1438 | 7.50 | |||
13 | A | 1481 | 1429 | 5.39 | |||
14 | A | 1477 | 1425 | 5.01 | |||
15 | A | 1430 | 1380 | 1.65 | |||
16 | A | 1406 | 1357 | 27.73 | |||
17 | A | 1305 | 1260 | 177.66 | |||
18 | A | 1210 | 1167 | 0.22 | |||
19 | A | 1175 | 1134 | 4.88 | |||
20 | A | 1131 | 1091 | 105.08 | |||
21 | A | 1068 | 1031 | 1.73 | |||
22 | A | 1022 | 986 | 3.92 | |||
23 | A | 933 | 901 | 7.04 | |||
24 | A | 860 | 830 | 46.56 | |||
25 | A | 809 | 781 | 7.46 | |||
26 | A | 747 | 721 | 2.32 | |||
27 | A | 539 | 520 | 5.34 | |||
28 | A | 482 | 465 | 3.18 | |||
29 | A | 423 | 409 | 0.76 | |||
30 | A | 310 | 299 | 0.96 | |||
31 | A | 241 | 232 | 0.53 | |||
32 | A | 190 | 183 | 1.57 | |||
33 | A | 81 | 78 | 5.44 |
A | B | C |
---|---|---|
0.27550 | 0.14227 | 0.09964 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.831 | -0.078 | 0.165 |
H2 | 1.831 | 0.045 | 1.257 |
H3 | 2.651 | -0.744 | -0.112 |
H4 | 2.002 | 0.900 | -0.303 |
O5 | 0.646 | -0.701 | -0.294 |
C6 | -0.591 | 1.415 | -0.037 |
H7 | -0.006 | 1.844 | 0.784 |
H8 | -0.184 | 1.821 | -0.971 |
H9 | -1.621 | 1.760 | 0.069 |
C10 | -0.555 | -0.089 | -0.038 |
C11 | -1.632 | -0.858 | 0.123 |
H12 | -2.612 | -0.417 | 0.242 |
H13 | -1.550 | -1.937 | 0.111 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0984 | 1.0919 | 1.0969 | 1.4160 | 2.8525 | 2.7305 | 2.9931 | 3.9120 | 2.3946 | 3.5501 | 4.4573 | 3.8593 | H2 | 1.0984 | 1.7803 | 1.7859 | 2.0898 | 3.0682 | 2.6142 | 3.4892 | 4.0327 | 2.7175 | 3.7536 | 4.5810 | 4.0833 | H3 | 1.0919 | 1.7803 | 1.7773 | 2.0137 | 3.8957 | 3.8164 | 3.9185 | 4.9547 | 3.2724 | 4.2906 | 5.2853 | 4.3728 | H4 | 1.0969 | 1.7859 | 1.7773 | 2.0982 | 2.6573 | 2.4716 | 2.4652 | 3.7421 | 2.7541 | 4.0590 | 4.8296 | 4.5649 | O5 | 1.4160 | 2.0898 | 2.0137 | 2.0982 | 2.4643 | 2.8404 | 2.7398 | 3.3655 | 1.3714 | 2.3208 | 3.3143 | 2.5523 | C6 | 2.8525 | 3.0682 | 3.8957 | 2.6573 | 2.4643 | 1.0958 | 1.0966 | 1.0911 | 1.5044 | 2.5043 | 2.7419 | 3.4894 | H7 | 2.7305 | 2.6142 | 3.8164 | 2.4716 | 2.8404 | 1.0958 | 1.7645 | 1.7675 | 2.1715 | 3.2215 | 3.4924 | 4.1393 | H8 | 2.9931 | 3.4892 | 3.9185 | 2.4652 | 2.7398 | 1.0966 | 1.7645 | 1.7741 | 2.1574 | 3.2349 | 3.5175 | 4.1421 | H9 | 3.9120 | 4.0327 | 4.9547 | 3.7421 | 3.3655 | 1.0911 | 1.7675 | 1.7741 | 2.1373 | 2.6182 | 2.3985 | 3.6981 | C10 | 2.3946 | 2.7175 | 3.2724 | 2.7541 | 1.3714 | 1.5044 | 2.1715 | 2.1574 | 2.1373 | 1.3330 | 2.1025 | 2.1043 | C11 | 3.5501 | 3.7536 | 4.2906 | 4.0590 | 2.3208 | 2.5043 | 3.2215 | 3.2349 | 2.6182 | 1.3330 | 1.0816 | 1.0827 | H12 | 4.4573 | 4.5810 | 5.2853 | 4.8296 | 3.3143 | 2.7419 | 3.4924 | 3.5175 | 2.3985 | 2.1025 | 1.0816 | 1.8592 | H13 | 3.8593 | 4.0833 | 4.3728 | 4.5649 | 2.5523 | 3.4894 | 4.1393 | 4.1421 | 3.6981 | 2.1043 | 1.0827 | 1.8592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C10 | 117.166 | H2 | C1 | H3 | 108.706 | |
H2 | C1 | H4 | 108.719 | H2 | C1 | O5 | 111.593 | |
H3 | C1 | H4 | 108.396 | H3 | C1 | O5 | 106.593 | |
H4 | C1 | O5 | 112.701 | O5 | C10 | C6 | 116.381 | |
O5 | C10 | C11 | 119.091 | C6 | C10 | C11 | 124.392 | |
H7 | C6 | H8 | 107.287 | H7 | C6 | H9 | 107.833 | |
H7 | C6 | C10 | 112.043 | H8 | C6 | H9 | 108.733 | |
H8 | C6 | C10 | 110.357 | H9 | C6 | C10 | 110.462 | |
C10 | C11 | H12 | 121.012 | C10 | C11 | H13 | 120.801 | |
H12 | C11 | H13 | 118.155 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.244 | |||
2 | H | 0.117 | |||
3 | H | 0.134 | |||
4 | H | 0.117 | |||
5 | O | -0.252 | |||
6 | C | -0.485 | |||
7 | H | 0.129 | |||
8 | H | 0.133 | |||
9 | H | 0.132 | |||
10 | C | 0.435 | |||
11 | C | -0.422 | |||
12 | H | 0.102 | |||
13 | H | 0.104 |
x | y | z | Total | |
---|---|---|---|---|
0.875 | 1.460 | 0.468 | 1.765 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 128.702 |
---|---|
(<r2>)1/2 | 11.345 |