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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -429.692410 |
Energy at 298.15K | |
HF Energy | -428.498577 |
Nuclear repulsion energy | 340.594098 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3247 | 3086 | 0.00 | 263.61 | 0.18 | 0.30 |
2 | Ag | 1671 | 1588 | 0.00 | 6.44 | 0.58 | 0.73 |
3 | Ag | 1298 | 1234 | 0.00 | 18.67 | 0.13 | 0.22 |
4 | Ag | 1172 | 1114 | 0.00 | 6.00 | 0.64 | 0.78 |
5 | Ag | 867 | 824 | 0.00 | 31.13 | 0.10 | 0.17 |
6 | Ag | 453 | 430 | 0.00 | 4.74 | 0.47 | 0.64 |
7 | Au | 883 | 839 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Au | 418 | 397 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | B1g | 796 | 756 | 0.00 | 0.66 | 0.75 | 0.86 |
10 | B1u | 3233 | 3073 | 3.94 | 0.00 | 0.48 | 0.65 |
11 | B1u | 1558 | 1480 | 266.31 | 0.00 | 0.49 | 0.66 |
12 | B1u | 1244 | 1182 | 156.67 | 0.00 | 0.50 | 0.67 |
13 | B1u | 1029 | 978 | 3.95 | 0.00 | 0.00 | 0.00 |
14 | B1u | 751 | 714 | 53.76 | 0.00 | 0.51 | 0.67 |
15 | B2g | 845 | 803 | 0.00 | 0.58 | 0.75 | 0.86 |
16 | B2g | 580 | 551 | 0.00 | 1.49 | 0.75 | 0.86 |
17 | B2g | 362 | 344 | 0.00 | 2.76 | 0.75 | 0.86 |
18 | B2u | 3247 | 3085 | 0.43 | 0.00 | 0.18 | 0.31 |
19 | B2u | 1470 | 1397 | 0.97 | 0.00 | 0.50 | 0.67 |
20 | B2u | 1430 | 1359 | 0.15 | 0.00 | 0.51 | 0.67 |
21 | B2u | 1113 | 1058 | 15.18 | 0.00 | 0.51 | 0.67 |
22 | B2u | 347 | 330 | 4.90 | 0.00 | 0.00 | 0.00 |
23 | B3g | 3236 | 3075 | 0.00 | 118.57 | 0.75 | 0.86 |
24 | B3g | 1660 | 1578 | 0.00 | 5.18 | 0.75 | 0.86 |
25 | B3g | 1306 | 1241 | 0.00 | 1.53 | 0.75 | 0.86 |
26 | B3g | 643 | 611 | 0.00 | 7.52 | 0.75 | 0.86 |
27 | B3g | 440 | 419 | 0.00 | 0.09 | 0.75 | 0.86 |
28 | B3u | 829 | 788 | 103.10 | 0.00 | 0.00 | 0.00 |
29 | B3u | 507 | 481 | 18.14 | 0.00 | 0.00 | 0.00 |
30 | B3u | 159 | 151 | 1.41 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18797 | 0.04726 | 0.03777 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.374 |
C2 | 0.000 | 0.000 | -1.374 |
C3 | 0.000 | 1.217 | 0.699 |
C4 | 0.000 | -1.217 | 0.699 |
C5 | 0.000 | -1.217 | -0.699 |
C6 | 0.000 | 1.217 | -0.699 |
F7 | 0.000 | 0.000 | 2.722 |
F8 | 0.000 | 0.000 | -2.722 |
H9 | 0.000 | 2.145 | 1.263 |
H10 | 0.000 | -2.145 | 1.263 |
H11 | 0.000 | -2.145 | -1.263 |
H12 | 0.000 | 2.145 | -1.263 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7480 | 1.3921 | 1.3921 | 2.4040 | 2.4040 | 1.3478 | 4.0958 | 2.1474 | 2.1474 | 3.3992 | 3.3992 | C2 | 2.7480 | 2.4040 | 2.4040 | 1.3921 | 1.3921 | 4.0958 | 1.3478 | 3.3992 | 3.3992 | 2.1474 | 2.1474 | C3 | 1.3921 | 2.4040 | 2.4349 | 2.8076 | 1.3978 | 2.3610 | 3.6309 | 1.0854 | 3.4090 | 3.8927 | 2.1702 | C4 | 1.3921 | 2.4040 | 2.4349 | 1.3978 | 2.8076 | 2.3610 | 3.6309 | 3.4090 | 1.0854 | 2.1702 | 3.8927 | C5 | 2.4040 | 1.3921 | 2.8076 | 1.3978 | 2.4349 | 3.6309 | 2.3610 | 3.8927 | 2.1702 | 1.0854 | 3.4090 | C6 | 2.4040 | 1.3921 | 1.3978 | 2.8076 | 2.4349 | 3.6309 | 2.3610 | 2.1702 | 3.8927 | 3.4090 | 1.0854 | F7 | 1.3478 | 4.0958 | 2.3610 | 2.3610 | 3.6309 | 3.6309 | 5.4436 | 2.5935 | 2.5935 | 4.5255 | 4.5255 | F8 | 4.0958 | 1.3478 | 3.6309 | 3.6309 | 2.3610 | 2.3610 | 5.4436 | 4.5255 | 4.5255 | 2.5935 | 2.5935 | H9 | 2.1474 | 3.3992 | 1.0854 | 3.4090 | 3.8927 | 2.1702 | 2.5935 | 4.5255 | 4.2891 | 4.9779 | 2.5265 | H10 | 2.1474 | 3.3992 | 3.4090 | 1.0854 | 2.1702 | 3.8927 | 2.5935 | 4.5255 | 4.2891 | 2.5265 | 4.9779 | H11 | 3.3992 | 2.1474 | 3.8927 | 2.1702 | 1.0854 | 3.4090 | 4.5255 | 2.5935 | 4.9779 | 2.5265 | 4.2891 | H12 | 3.3992 | 2.1474 | 2.1702 | 3.8927 | 3.4090 | 1.0854 | 4.5255 | 2.5935 | 2.5265 | 4.9779 | 4.2891 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.010 | C1 | C3 | H9 | 119.661 | |
C1 | C4 | C5 | 119.010 | C1 | C4 | H10 | 119.661 | |
C2 | C5 | C4 | 119.010 | C2 | C5 | H11 | 119.661 | |
C2 | C6 | C3 | 119.010 | C2 | C6 | H12 | 119.661 | |
C3 | C1 | C4 | 121.980 | C3 | C1 | F7 | 119.010 | |
C3 | C6 | H12 | 121.329 | C4 | C1 | F7 | 119.010 | |
C4 | C5 | H11 | 121.329 | C5 | C2 | C6 | 121.980 | |
C5 | C2 | F8 | 119.010 | C5 | C4 | H10 | 121.329 | |
C6 | C2 | F8 | 119.010 | C6 | C3 | H9 | 121.329 |