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 | D5H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -1650.756701 |
Energy at 298.15K | |
HF Energy | -1650.756701 |
Nuclear repulsion energy | 921.864261 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 3272 | 3129 | 0.00 | |||
2 | A1' | 1156 | 1106 | 0.00 | |||
3 | A1' | 845 | 808 | 0.00 | |||
4 | A1' | 312 | 298 | 0.00 | |||
5 | A1" | 1270 | 1215 | 0.00 | |||
6 | A1" | 79i | 76i | 0.00 | |||
7 | A2' | 1272 | 1216 | 0.00 | |||
8 | A2" | 3271 | 3129 | 2.27 | |||
9 | A2" | 1155 | 1105 | 27.53 | |||
10 | A2" | 836 | 799 | 95.76 | |||
11 | A2" | 489 | 467 | 17.21 | |||
12 | E1' | 3259 | 3118 | 16.96 | |||
12 | E1' | 3259 | 3118 | 16.96 | |||
13 | E1' | 1463 | 1400 | 1.62 | |||
13 | E1' | 1463 | 1400 | 1.62 | |||
14 | E1' | 1029 | 985 | 23.50 | |||
14 | E1' | 1029 | 985 | 23.52 | |||
15 | E1' | 868 | 831 | 5.25 | |||
15 | E1' | 868 | 831 | 5.26 | |||
16 | E1' | 518 | 495 | 23.77 | |||
16 | E1' | 518 | 495 | 23.83 | |||
17 | E1' | 175 | 168 | 0.32 | |||
17 | E1' | 175 | 167 | 0.33 | |||
18 | E1" | 3259 | 3117 | 0.00 | |||
18 | E1" | 3259 | 3117 | 0.00 | |||
19 | E1" | 1462 | 1399 | 0.00 | |||
19 | E1" | 1462 | 1399 | 0.00 | |||
20 | E1" | 1021 | 976 | 0.00 | |||
20 | E1" | 1021 | 976 | 0.00 | |||
21 | E1" | 824 | 788 | 0.00 | |||
21 | E1" | 824 | 788 | 0.00 | |||
22 | E1" | 389 | 372 | 0.00 | |||
22 | E1" | 389 | 372 | 0.00 | |||
23 | E2' | 3245 | 3104 | 0.00 | |||
23 | E2' | 3245 | 3104 | 0.00 | |||
24 | E2' | 1422 | 1360 | 0.00 | |||
24 | E2' | 1422 | 1360 | 0.00 | |||
25 | E2' | 1074 | 1027 | 0.00 | |||
25 | E2' | 1074 | 1027 | 0.00 | |||
26 | E2' | 924 | 884 | 0.00 | |||
26 | E2' | 924 | 884 | 0.00 | |||
27 | E2' | 861 | 824 | 0.00 | |||
27 | E2' | 861 | 824 | 0.00 | |||
28 | E2' | 618 | 591 | 0.00 | |||
28 | E2' | 618 | 591 | 0.00 | |||
29 | E2" | 3244 | 3102 | 0.00 | |||
29 | E2" | 3244 | 3102 | 0.00 | |||
30 | E2" | 1402 | 1341 | 0.00 | |||
30 | E2" | 1402 | 1341 | 0.00 | |||
31 | E2" | 1065 | 1018 | 0.00 | |||
31 | E2" | 1065 | 1018 | 0.00 | |||
32 | E2" | 914 | 874 | 0.00 | |||
32 | E2" | 914 | 874 | 0.00 | |||
33 | E2" | 845 | 809 | 0.00 | |||
33 | E2" | 845 | 809 | 0.00 | |||
34 | E2" | 611 | 584 | 0.00 | |||
34 | E2" | 611 | 584 | 0.00 |
A | B | C |
---|---|---|
0.07383 | 0.03626 | 0.03626 |
Point Group is D5h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Fe1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 1.356 | 1.892 |
C3 | 1.290 | 0.419 | 1.892 |
C4 | 0.797 | -1.097 | 1.892 |
C5 | -0.797 | -1.097 | 1.892 |
C6 | -1.290 | 0.419 | 1.892 |
C7 | 0.000 | 1.356 | -1.892 |
C8 | 1.290 | 0.419 | -1.892 |
C9 | 0.797 | -1.097 | -1.892 |
C10 | -0.797 | -1.097 | -1.892 |
C11 | -1.290 | 0.419 | -1.892 |
H12 | 0.000 | 2.411 | 1.743 |
H13 | 2.293 | 0.745 | 1.743 |
H14 | 1.417 | -1.950 | 1.743 |
H15 | -1.417 | -1.950 | 1.743 |
H16 | -2.293 | 0.745 | 1.743 |
H17 | 0.000 | 2.411 | -1.743 |
H18 | 2.293 | 0.745 | -1.743 |
H19 | 1.417 | -1.950 | -1.743 |
H20 | -1.417 | -1.950 | -1.743 |
H21 | -2.293 | 0.745 | -1.743 |
Fe1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Fe1 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.3275 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | 2.9745 | C2 | 2.3275 | 1.5943 | 2.5797 | 2.5797 | 1.5943 | 3.7831 | 4.1054 | 4.5789 | 4.5789 | 4.1054 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | C3 | 2.3275 | 1.5943 | 1.5943 | 2.5797 | 2.5797 | 4.1054 | 3.7831 | 4.1054 | 4.5789 | 4.5789 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | C4 | 2.3275 | 2.5797 | 1.5943 | 1.5943 | 2.5797 | 4.5789 | 4.1054 | 3.7831 | 4.1054 | 4.5789 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | C5 | 2.3275 | 2.5797 | 2.5797 | 1.5943 | 1.5943 | 4.5789 | 4.5789 | 4.1054 | 3.7831 | 4.1054 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | C6 | 2.3275 | 1.5943 | 2.5797 | 2.5797 | 1.5943 | 4.1054 | 4.5789 | 4.5789 | 4.1054 | 3.7831 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | C7 | 2.3275 | 3.7831 | 4.1054 | 4.5789 | 4.5789 | 4.1054 | 1.5943 | 2.5797 | 2.5797 | 1.5943 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | C8 | 2.3275 | 4.1054 | 3.7831 | 4.1054 | 4.5789 | 4.5789 | 1.5943 | 1.5943 | 2.5797 | 2.5797 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | C9 | 2.3275 | 4.5789 | 4.1054 | 3.7831 | 4.1054 | 4.5789 | 2.5797 | 1.5943 | 1.5943 | 2.5797 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | C10 | 2.3275 | 4.5789 | 4.5789 | 4.1054 | 3.7831 | 4.1054 | 2.5797 | 2.5797 | 1.5943 | 1.5943 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | C11 | 2.3275 | 4.1054 | 4.5789 | 4.5789 | 4.1054 | 3.7831 | 1.5943 | 2.5797 | 2.5797 | 1.5943 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | H12 | 2.9745 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 2.8339 | 4.5853 | 4.5853 | 2.8339 | 3.4852 | 4.4919 | 5.7595 | 5.7595 | 4.4919 | H13 | 2.9745 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 2.8339 | 2.8339 | 4.5853 | 4.5853 | 4.4919 | 3.4852 | 4.4919 | 5.7595 | 5.7595 | H14 | 2.9745 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 4.5853 | 2.8339 | 2.8339 | 4.5853 | 5.7595 | 4.4919 | 3.4852 | 4.4919 | 5.7595 | H15 | 2.9745 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 4.5853 | 4.5853 | 2.8339 | 2.8339 | 5.7595 | 5.7595 | 4.4919 | 3.4852 | 4.4919 | H16 | 2.9745 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 2.8339 | 4.5853 | 4.5853 | 2.8339 | 4.4919 | 5.7595 | 5.7595 | 4.4919 | 3.4852 | H17 | 2.9745 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 3.4852 | 4.4919 | 5.7595 | 5.7595 | 4.4919 | 2.8339 | 4.5853 | 4.5853 | 2.8339 | H18 | 2.9745 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 5.1135 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 3.6004 | 4.4919 | 3.4852 | 4.4919 | 5.7595 | 5.7595 | 2.8339 | 2.8339 | 4.5853 | 4.5853 | H19 | 2.9745 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 5.1135 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 3.6004 | 5.7595 | 4.4919 | 3.4852 | 4.4919 | 5.7595 | 4.5853 | 2.8339 | 2.8339 | 4.5853 | H20 | 2.9745 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 4.3402 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 2.3774 | 5.7595 | 5.7595 | 4.4919 | 3.4852 | 4.4919 | 4.5853 | 4.5853 | 2.8339 | 2.8339 | H21 | 2.9745 | 4.3402 | 5.1135 | 5.1135 | 4.3402 | 3.7840 | 2.3774 | 3.6004 | 3.6004 | 2.3774 | 1.0649 | 4.4919 | 5.7595 | 5.7595 | 4.4919 | 3.4852 | 2.8339 | 4.5853 | 4.5853 | 2.8339 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Fe1 | C2 | C3 | 69.971 | Fe1 | C2 | C6 | 69.971 | |
Fe1 | C2 | H12 | 117.597 | Fe1 | C3 | C2 | 69.971 | |
Fe1 | C3 | C4 | 69.971 | Fe1 | C3 | H13 | 117.597 | |
Fe1 | C4 | C3 | 69.971 | Fe1 | C4 | C5 | 69.971 | |
Fe1 | C4 | H14 | 117.597 | Fe1 | C5 | C4 | 69.971 | |
Fe1 | C5 | C6 | 69.971 | Fe1 | C5 | H15 | 117.597 | |
Fe1 | C6 | C2 | 69.971 | Fe1 | C6 | C5 | 69.971 | |
Fe1 | C6 | H16 | 117.597 | Fe1 | C7 | C8 | 69.971 | |
Fe1 | C7 | C11 | 69.971 | Fe1 | C7 | H17 | 117.597 | |
Fe1 | C8 | C7 | 69.971 | Fe1 | C8 | C9 | 69.971 | |
Fe1 | C8 | H18 | 117.597 | Fe1 | C9 | C8 | 69.971 | |
Fe1 | C9 | C10 | 69.971 | Fe1 | C9 | H19 | 117.597 | |
Fe1 | C10 | C9 | 69.971 | Fe1 | C10 | C11 | 69.971 | |
Fe1 | C10 | H20 | 117.597 | Fe1 | C11 | C7 | 69.971 | |
Fe1 | C11 | C10 | 69.971 | Fe1 | C11 | H21 | 117.597 | |
C2 | Fe1 | C3 | 40.058 | C2 | Fe1 | C4 | 67.306 | |
C2 | Fe1 | C5 | 67.306 | C2 | Fe1 | C6 | 40.058 | |
C2 | Fe1 | C7 | 108.721 | C2 | Fe1 | C8 | 123.749 | |
C2 | Fe1 | C9 | 159.254 | C2 | Fe1 | C10 | 159.254 | |
C2 | Fe1 | C11 | 123.749 | C2 | C3 | C4 | 108.000 | |
C2 | C3 | H13 | 125.592 | C2 | C6 | C5 | 108.000 | |
C2 | C6 | H16 | 125.592 | C3 | Fe1 | C4 | 40.058 | |
C3 | Fe1 | C5 | 67.306 | C3 | Fe1 | C6 | 67.306 | |
C3 | Fe1 | C7 | 123.749 | C3 | Fe1 | C8 | 108.721 | |
C3 | Fe1 | C9 | 123.749 | C3 | Fe1 | C10 | 159.254 | |
C3 | Fe1 | C11 | 159.254 | C3 | C2 | C5 | 72.000 | |
C3 | C2 | H12 | 125.592 | C3 | C4 | C5 | 108.000 | |
C3 | C4 | H14 | 125.592 | C4 | Fe1 | C5 | 40.058 | |
C4 | Fe1 | C6 | 67.306 | C4 | Fe1 | C7 | 159.254 | |
C4 | Fe1 | C8 | 123.749 | C4 | Fe1 | C9 | 108.721 | |
C4 | Fe1 | C10 | 123.749 | C4 | Fe1 | C11 | 159.254 | |
C4 | C3 | H13 | 125.592 | C4 | C5 | C6 | 108.000 | |
C4 | C5 | H15 | 125.592 | C5 | Fe1 | C6 | 40.058 | |
C5 | Fe1 | C7 | 159.254 | C5 | Fe1 | C8 | 159.254 | |
C5 | Fe1 | C9 | 123.749 | C5 | Fe1 | C10 | 108.721 | |
C5 | Fe1 | C11 | 123.749 | C5 | C4 | H14 | 125.592 | |
C5 | C6 | H16 | 125.592 | C6 | Fe1 | C7 | 123.749 | |
C6 | Fe1 | C8 | 159.254 | C6 | Fe1 | C9 | 159.254 | |
C6 | Fe1 | C10 | 123.749 | C6 | Fe1 | C11 | 108.721 | |
C6 | C2 | H12 | 125.592 | C6 | C5 | H15 | 125.592 | |
C7 | Fe1 | C8 | 40.058 | C7 | Fe1 | C9 | 67.306 | |
C7 | Fe1 | C10 | 67.306 | C7 | Fe1 | C11 | 40.058 | |
C7 | C8 | C9 | 108.000 | C7 | C8 | H18 | 125.592 | |
C7 | C11 | C10 | 108.000 | C7 | C11 | H21 | 125.592 | |
C8 | Fe1 | C9 | 40.058 | C8 | Fe1 | C10 | 67.306 | |
C8 | Fe1 | C11 | 67.306 | C8 | C7 | C11 | 108.000 | |
C8 | C7 | H17 | 125.592 | C8 | C9 | C10 | 108.000 | |
C8 | C9 | H19 | 125.592 | C9 | Fe1 | C10 | 40.058 | |
C9 | Fe1 | C11 | 67.306 | C9 | C8 | H18 | 125.592 | |
C9 | C10 | C11 | 108.000 | C9 | C10 | H20 | 125.592 | |
C10 | Fe1 | C11 | 40.058 | C10 | C9 | H19 | 125.592 | |
C10 | C11 | H21 | 125.592 | C11 | C7 | H17 | 125.592 | |
C11 | C10 | H20 | 125.592 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Fe | 0.930 | |||
2 | C | -0.205 | |||
3 | C | -0.205 | |||
4 | C | -0.205 | |||
5 | C | -0.205 | |||
6 | C | -0.205 | |||
7 | C | -0.205 | |||
8 | C | -0.205 | |||
9 | C | -0.205 | |||
10 | C | -0.205 | |||
11 | C | -0.205 | |||
12 | H | 0.112 | |||
13 | H | 0.112 | |||
14 | H | 0.112 | |||
15 | H | 0.112 | |||
16 | H | 0.112 | |||
17 | H | 0.112 | |||
18 | H | 0.112 | |||
19 | H | 0.112 | |||
20 | H | 0.112 | |||
21 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 15.528 | 0.000 | 0.000 |
y | 0.000 | 15.526 | 0.000 |
z | 0.000 | 0.000 | 18.122 |
<r2> | 373.487 |
---|---|
(<r2>)1/2 | 19.326 |