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 | -462.190137 |
Energy at 298.15K | -462.198005 |
HF Energy | -462.190137 |
Nuclear repulsion energy | 591.866209 |
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 | 3193 | 3089 | 0.00 | |||
2 | Ag | 3177 | 3074 | 0.00 | |||
3 | Ag | 1701 | 1646 | 0.00 | |||
4 | Ag | 1499 | 1451 | 0.00 | |||
5 | Ag | 1436 | 1389 | 0.00 | |||
6 | Ag | 1190 | 1152 | 0.00 | |||
7 | Ag | 1132 | 1095 | 0.00 | |||
8 | Ag | 1013 | 980 | 0.00 | |||
9 | Ag | 783 | 757 | 0.00 | |||
10 | Ag | 400 | 387 | 0.00 | |||
11 | Au | 998 | 966 | 0.00 | |||
12 | Au | 909 | 880 | 0.00 | |||
13 | Au | 827 | 800 | 0.00 | |||
14 | Au | 595 | 575 | 0.00 | |||
15 | Au | 149 | 144 | 0.00 | |||
16 | B1g | 999 | 966 | 0.00 | |||
17 | B1g | 893 | 864 | 0.00 | |||
18 | B1g | 732 | 708 | 0.00 | |||
19 | B1g | 468 | 453 | 0.00 | |||
20 | B1u | 3192 | 3088 | 35.26 | |||
21 | B1u | 3177 | 3073 | 10.22 | |||
22 | B1u | 1629 | 1576 | 0.01 | |||
23 | B1u | 1463 | 1415 | 30.25 | |||
24 | B1u | 1298 | 1256 | 24.34 | |||
25 | B1u | 1179 | 1141 | 12.45 | |||
26 | B1u | 1048 | 1014 | 0.01 | |||
27 | B1u | 990 | 958 | 27.29 | |||
28 | B1u | 629 | 609 | 3.68 | |||
29 | B2g | 950 | 919 | 0.00 | |||
30 | B2g | 765 | 740 | 0.00 | |||
31 | B2g | 437 | 423 | 0.00 | |||
32 | B2g | 319 | 309 | 0.00 | |||
33 | B2u | 3186 | 3083 | 43.06 | |||
34 | B2u | 3166 | 3063 | 0.11 | |||
35 | B2u | 1621 | 1569 | 1.37 | |||
36 | B2u | 1480 | 1432 | 4.95 | |||
37 | B2u | 1296 | 1253 | 3.11 | |||
38 | B2u | 1149 | 1111 | 13.65 | |||
39 | B2u | 1077 | 1042 | 0.19 | |||
40 | B2u | 736 | 713 | 0.25 | |||
41 | B2u | 214 | 207 | 0.70 | |||
42 | B3g | 3185 | 3082 | 0.00 | |||
43 | B3g | 3165 | 3063 | 0.00 | |||
44 | B3g | 1642 | 1588 | 0.00 | |||
45 | B3g | 1483 | 1435 | 0.00 | |||
46 | B3g | 1318 | 1276 | 0.00 | |||
47 | B3g | 1111 | 1075 | 0.00 | |||
48 | B3g | 1013 | 980 | 0.00 | |||
49 | B3g | 618 | 598 | 0.00 | |||
50 | B3g | 570 | 551 | 0.00 | |||
51 | B3u | 945 | 915 | 7.82 | |||
52 | B3u | 753 | 729 | 138.38 | |||
53 | B3u | 381 | 369 | 3.17 | |||
54 | B3u | 105 | 101 | 2.80 |
A | B | C |
---|---|---|
0.09460 | 0.02253 | 0.01820 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.709 | 0.753 |
C2 | 0.000 | 0.709 | -0.753 |
C3 | 0.000 | -0.709 | 0.753 |
C4 | 0.000 | -0.709 | -0.753 |
C5 | 0.000 | 1.440 | 1.909 |
C6 | 0.000 | 0.692 | 3.111 |
C7 | 0.000 | -0.692 | 3.111 |
C8 | 0.000 | -1.440 | 1.909 |
C9 | 0.000 | 1.440 | -1.909 |
C10 | 0.000 | 0.692 | -3.111 |
C11 | 0.000 | -0.692 | -3.111 |
C12 | 0.000 | -1.440 | -1.909 |
H13 | 0.000 | 2.521 | 1.930 |
H14 | 0.000 | 1.217 | 4.057 |
H15 | 0.000 | -1.217 | 4.057 |
H16 | 0.000 | -2.521 | 1.930 |
H17 | 0.000 | 2.521 | -1.930 |
H18 | 0.000 | 1.217 | -4.057 |
H19 | 0.000 | -1.217 | -4.057 |
H20 | 0.000 | -2.521 | -1.930 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5063 | 1.4182 | 2.0689 | 1.3677 | 2.3582 | 2.7431 | 2.4401 | 2.7610 | 3.8645 | 4.1107 | 3.4214 | 2.1605 | 3.3428 | 3.8245 | 3.4376 | 3.2377 | 4.8370 | 5.1816 | 4.1991 | C2 | 1.5063 | 2.0689 | 1.4182 | 2.7610 | 3.8645 | 4.1107 | 3.4214 | 1.3677 | 2.3582 | 2.7431 | 2.4401 | 3.2377 | 4.8370 | 5.1816 | 4.1991 | 2.1605 | 3.3428 | 3.8245 | 3.4376 | C3 | 1.4182 | 2.0689 | 1.5063 | 2.4401 | 2.7431 | 2.3582 | 1.3677 | 3.4214 | 4.1107 | 3.8645 | 2.7610 | 3.4376 | 3.8245 | 3.3428 | 2.1605 | 4.1991 | 5.1816 | 4.8370 | 3.2377 | C4 | 2.0689 | 1.4182 | 1.5063 | 3.4214 | 4.1107 | 3.8645 | 2.7610 | 2.4401 | 2.7431 | 2.3582 | 1.3677 | 4.1991 | 5.1816 | 4.8370 | 3.2377 | 3.4376 | 3.8245 | 3.3428 | 2.1605 | C5 | 1.3677 | 2.7610 | 2.4401 | 3.4214 | 1.4154 | 2.4473 | 2.8793 | 3.8188 | 5.0761 | 5.4546 | 4.7826 | 1.0813 | 2.1592 | 3.4164 | 3.9604 | 3.9890 | 5.9706 | 6.5313 | 5.5161 | C6 | 2.3582 | 3.8645 | 2.7431 | 4.1107 | 1.4154 | 1.3844 | 2.4473 | 5.0761 | 6.2226 | 6.3748 | 5.4546 | 2.1768 | 1.0817 | 2.1308 | 3.4231 | 5.3630 | 7.1876 | 7.4183 | 5.9783 | C7 | 2.7431 | 4.1107 | 2.3582 | 3.8645 | 2.4473 | 1.3844 | 1.4154 | 5.4546 | 6.3748 | 6.2226 | 5.0761 | 3.4231 | 2.1308 | 1.0817 | 2.1768 | 5.9783 | 7.4183 | 7.1876 | 5.3630 | C8 | 2.4401 | 3.4214 | 1.3677 | 2.7610 | 2.8793 | 2.4473 | 1.4154 | 4.7826 | 5.4546 | 5.0761 | 3.8188 | 3.9604 | 3.4164 | 2.1592 | 1.0813 | 5.5161 | 6.5313 | 5.9706 | 3.9890 | C9 | 2.7610 | 1.3677 | 3.4214 | 2.4401 | 3.8188 | 5.0761 | 5.4546 | 4.7826 | 1.4154 | 2.4473 | 2.8793 | 3.9890 | 5.9706 | 6.5313 | 5.5161 | 1.0813 | 2.1592 | 3.4164 | 3.9604 | C10 | 3.8645 | 2.3582 | 4.1107 | 2.7431 | 5.0761 | 6.2226 | 6.3748 | 5.4546 | 1.4154 | 1.3844 | 2.4473 | 5.3630 | 7.1876 | 7.4183 | 5.9783 | 2.1768 | 1.0817 | 2.1308 | 3.4231 | C11 | 4.1107 | 2.7431 | 3.8645 | 2.3582 | 5.4546 | 6.3748 | 6.2226 | 5.0761 | 2.4473 | 1.3844 | 1.4154 | 5.9783 | 7.4183 | 7.1876 | 5.3630 | 3.4231 | 2.1308 | 1.0817 | 2.1768 | C12 | 3.4214 | 2.4401 | 2.7610 | 1.3677 | 4.7826 | 5.4546 | 5.0761 | 3.8188 | 2.8793 | 2.4473 | 1.4154 | 5.5161 | 6.5313 | 5.9706 | 3.9890 | 3.9604 | 3.4164 | 2.1592 | 1.0813 | H13 | 2.1605 | 3.2377 | 3.4376 | 4.1991 | 1.0813 | 2.1768 | 3.4231 | 3.9604 | 3.9890 | 5.3630 | 5.9783 | 5.5161 | 2.4945 | 4.3007 | 5.0415 | 3.8605 | 6.1276 | 7.0584 | 6.3498 | H14 | 3.3428 | 4.8370 | 3.8245 | 5.1816 | 2.1592 | 1.0817 | 2.1308 | 3.4164 | 5.9706 | 7.1876 | 7.4183 | 6.5313 | 2.4945 | 2.4344 | 4.3007 | 6.1276 | 8.1142 | 8.4715 | 7.0584 | H15 | 3.8245 | 5.1816 | 3.3428 | 4.8370 | 3.4164 | 2.1308 | 1.0817 | 2.1592 | 6.5313 | 7.4183 | 7.1876 | 5.9706 | 4.3007 | 2.4344 | 2.4945 | 7.0584 | 8.4715 | 8.1142 | 6.1276 | H16 | 3.4376 | 4.1991 | 2.1605 | 3.2377 | 3.9604 | 3.4231 | 2.1768 | 1.0813 | 5.5161 | 5.9783 | 5.3630 | 3.9890 | 5.0415 | 4.3007 | 2.4945 | 6.3498 | 7.0584 | 6.1276 | 3.8605 | H17 | 3.2377 | 2.1605 | 4.1991 | 3.4376 | 3.9890 | 5.3630 | 5.9783 | 5.5161 | 1.0813 | 2.1768 | 3.4231 | 3.9604 | 3.8605 | 6.1276 | 7.0584 | 6.3498 | 2.4945 | 4.3007 | 5.0415 | H18 | 4.8370 | 3.3428 | 5.1816 | 3.8245 | 5.9706 | 7.1876 | 7.4183 | 6.5313 | 2.1592 | 1.0817 | 2.1308 | 3.4164 | 6.1276 | 8.1142 | 8.4715 | 7.0584 | 2.4945 | 2.4344 | 4.3007 | H19 | 5.1816 | 3.8245 | 4.8370 | 3.3428 | 6.5313 | 7.4183 | 7.1876 | 5.9706 | 3.4164 | 2.1308 | 1.0817 | 2.1592 | 7.0584 | 8.4715 | 8.1142 | 6.1276 | 4.3007 | 2.4344 | 2.4945 | H20 | 4.1991 | 3.4376 | 3.2377 | 2.1605 | 5.5161 | 5.9783 | 5.3630 | 3.9890 | 3.9604 | 3.4231 | 2.1768 | 1.0813 | 6.3498 | 7.0584 | 6.1276 | 3.8605 | 5.0415 | 4.3007 | 2.4945 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 90.000 | C1 | C2 | C9 | 147.713 | |
C1 | C3 | C4 | 90.000 | C1 | C3 | C8 | 122.287 | |
C1 | C5 | C6 | 115.836 | C1 | C5 | H13 | 123.393 | |
C2 | C1 | C3 | 90.000 | C2 | C1 | C5 | 147.713 | |
C2 | C4 | C3 | 90.000 | C2 | C4 | C12 | 122.287 | |
C2 | C9 | C10 | 115.836 | C2 | C9 | H17 | 123.393 | |
C3 | C1 | C5 | 122.287 | C3 | C4 | C12 | 147.713 | |
C3 | C8 | C7 | 115.836 | C3 | C8 | H16 | 123.393 | |
C4 | C2 | C9 | 122.287 | C4 | C3 | C8 | 147.713 | |
C4 | C12 | C11 | 115.836 | C4 | C12 | H20 | 123.393 | |
C5 | C6 | C7 | 121.877 | C5 | C6 | H14 | 119.086 | |
C6 | C5 | H13 | 120.771 | C6 | C7 | C8 | 121.877 | |
C6 | C7 | H15 | 119.037 | C7 | C6 | H14 | 119.037 | |
C7 | C8 | H16 | 120.771 | C8 | C7 | H15 | 119.086 | |
C9 | C10 | C11 | 121.877 | C9 | C10 | H18 | 119.086 | |
C10 | C9 | H17 | 120.771 | C10 | C11 | C12 | 121.877 | |
C10 | C11 | H19 | 119.037 | C11 | C10 | H18 | 119.037 | |
C11 | C12 | H20 | 120.771 | C12 | C11 | H19 | 119.086 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.411 | |||
2 | C | 0.411 | |||
3 | C | 0.411 | |||
4 | C | 0.411 | |||
5 | C | -0.849 | |||
6 | C | -0.308 | |||
7 | C | -0.308 | |||
8 | C | -0.849 | |||
9 | C | -0.849 | |||
10 | C | -0.308 | |||
11 | C | -0.308 | |||
12 | C | -0.849 | |||
13 | H | 0.353 | |||
14 | H | 0.392 | |||
15 | H | 0.392 | |||
16 | H | 0.353 | |||
17 | H | 0.353 | |||
18 | H | 0.392 | |||
19 | H | 0.392 | |||
20 | H | 0.353 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.159 | 0.000 | 0.000 |
y | 0.000 | 20.908 | 0.000 |
z | 0.000 | 0.000 | 34.070 |
<r2> | 560.188 |
---|---|
(<r2>)1/2 | 23.668 |