Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -539.516920 |
Energy at 298.15K | -539.527349 |
HF Energy | -539.516920 |
Nuclear repulsion energy | 779.466463 |
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 | 3242 | 3099 | 17.88 | |||
2 | A1 | 3222 | 3080 | 0.96 | |||
3 | A1 | 3209 | 3068 | 28.02 | |||
4 | A1 | 3204 | 3063 | 15.94 | |||
5 | A1 | 3195 | 3054 | 1.63 | |||
6 | A1 | 1708 | 1633 | 0.13 | |||
7 | A1 | 1681 | 1607 | 2.41 | |||
8 | A1 | 1592 | 1522 | 2.05 | |||
9 | A1 | 1495 | 1429 | 1.69 | |||
10 | A1 | 1480 | 1415 | 4.17 | |||
11 | A1 | 1396 | 1334 | 0.77 | |||
12 | A1 | 1338 | 1280 | 2.64 | |||
13 | A1 | 1288 | 1232 | 10.03 | |||
14 | A1 | 1227 | 1173 | 1.80 | |||
15 | A1 | 1206 | 1153 | 0.02 | |||
16 | A1 | 1176 | 1124 | 0.18 | |||
17 | A1 | 1129 | 1079 | 1.58 | |||
18 | A1 | 1076 | 1028 | 1.49 | |||
19 | A1 | 850 | 813 | 0.14 | |||
20 | A1 | 734 | 701 | 0.09 | |||
21 | A1 | 560 | 536 | 0.35 | |||
22 | A1 | 415 | 397 | 0.51 | |||
23 | A1 | 249 | 238 | 0.41 | |||
24 | A2 | 1014 | 969 | 0.00 | |||
25 | A2 | 1006 | 961 | 0.00 | |||
26 | A2 | 975 | 932 | 0.00 | |||
27 | A2 | 901 | 861 | 0.00 | |||
28 | A2 | 816 | 780 | 0.00 | |||
29 | A2 | 775 | 741 | 0.00 | |||
30 | A2 | 611 | 584 | 0.00 | |||
31 | A2 | 551 | 527 | 0.00 | |||
32 | A2 | 404 | 386 | 0.00 | |||
33 | A2 | 242 | 231 | 0.00 | |||
34 | A2 | 92 | 88 | 0.00 | |||
35 | B1 | 1014 | 970 | 0.07 | |||
36 | B1 | 983 | 940 | 3.28 | |||
37 | B1 | 893 | 854 | 10.72 | |||
38 | B1 | 840 | 803 | 49.21 | |||
39 | B1 | 753 | 720 | 83.31 | |||
40 | B1 | 738 | 706 | 3.12 | |||
41 | B1 | 512 | 490 | 6.03 | |||
42 | B1 | 442 | 423 | 8.44 | |||
43 | B1 | 233 | 223 | 4.13 | |||
44 | B1 | 94 | 90 | 0.97 | |||
45 | B2 | 3229 | 3087 | 10.86 | |||
46 | B2 | 3219 | 3078 | 38.11 | |||
47 | B2 | 3203 | 3062 | 0.00 | |||
48 | B2 | 3195 | 3054 | 1.09 | |||
49 | B2 | 3189 | 3049 | 0.65 | |||
50 | B2 | 1693 | 1619 | 0.22 | |||
51 | B2 | 1648 | 1576 | 0.11 | |||
52 | B2 | 1557 | 1489 | 8.65 | |||
53 | B2 | 1512 | 1445 | 12.25 | |||
54 | B2 | 1461 | 1397 | 0.61 | |||
55 | B2 | 1380 | 1319 | 0.01 | |||
56 | B2 | 1323 | 1265 | 0.03 | |||
57 | B2 | 1253 | 1198 | 0.70 | |||
58 | B2 | 1201 | 1148 | 0.40 | |||
59 | B2 | 1180 | 1128 | 2.41 | |||
60 | B2 | 1078 | 1030 | 5.80 | |||
61 | B2 | 1030 | 985 | 2.08 | |||
62 | B2 | 899 | 860 | 1.85 | |||
63 | B2 | 732 | 700 | 2.58 | |||
64 | B2 | 636 | 608 | 5.31 | |||
65 | B2 | 510 | 488 | 0.85 | |||
66 | B2 | 449 | 430 | 2.11 |
A | B | C |
---|---|---|
0.05454 | 0.01859 | 0.01387 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.673 | 2.079 |
C2 | 0.000 | -0.673 | 2.079 |
C3 | 0.000 | 2.816 | 0.873 |
C4 | 0.000 | 1.411 | 0.855 |
C5 | 0.000 | -1.411 | 0.855 |
C6 | 0.000 | -2.816 | 0.873 |
C7 | 0.000 | 3.536 | -0.291 |
C8 | 0.000 | 0.726 | -0.378 |
C9 | 0.000 | -0.726 | -0.378 |
C10 | 0.000 | -3.536 | -0.291 |
C11 | 0.000 | 2.864 | -1.516 |
C12 | 0.000 | 1.493 | -1.557 |
C13 | 0.000 | -1.493 | -1.557 |
C14 | 0.000 | -2.864 | -1.516 |
H15 | 0.000 | 1.222 | 3.011 |
H16 | 0.000 | -1.222 | 3.011 |
H17 | 0.000 | 3.323 | 1.829 |
H18 | 0.000 | -3.323 | 1.829 |
H19 | 0.000 | 4.617 | -0.266 |
H20 | 0.000 | -4.617 | -0.266 |
H21 | 0.000 | 3.427 | -2.439 |
H22 | 0.000 | 1.007 | -2.520 |
H23 | 0.000 | -1.007 | -2.520 |
H24 | 0.000 | -3.427 | -2.439 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3451 | 2.4596 | 1.4298 | 2.4166 | 3.6913 | 3.7172 | 2.4579 | 2.8275 | 4.8301 | 4.2107 | 3.7273 | 4.2321 | 5.0433 | 1.0821 | 2.1118 | 2.6623 | 4.0034 | 4.5885 | 5.7857 | 5.2919 | 4.6108 | 4.8957 | 6.1012 | C2 | 1.3451 | 3.6913 | 2.4166 | 1.4298 | 2.4596 | 4.8301 | 2.8275 | 2.4579 | 3.7172 | 5.0433 | 4.2321 | 3.7273 | 4.2107 | 2.1118 | 1.0821 | 4.0034 | 2.6623 | 5.7857 | 4.5885 | 6.1012 | 4.8957 | 4.6108 | 5.2919 | C3 | 2.4596 | 3.6913 | 1.4053 | 4.2268 | 5.6319 | 1.3685 | 2.4355 | 3.7564 | 6.4576 | 2.3895 | 2.7659 | 4.9470 | 6.1618 | 2.6670 | 4.5696 | 1.0823 | 6.2130 | 2.1303 | 7.5193 | 3.3679 | 3.8445 | 5.1107 | 7.0673 | C4 | 1.4298 | 2.4166 | 1.4053 | 2.8216 | 4.2268 | 2.4143 | 1.4101 | 2.4670 | 5.0777 | 2.7809 | 2.4127 | 3.7748 | 4.8883 | 2.1648 | 3.4036 | 2.1460 | 4.8330 | 3.3960 | 6.1307 | 3.8621 | 3.3983 | 4.1508 | 5.8529 | C5 | 2.4166 | 1.4298 | 4.2268 | 2.8216 | 1.4053 | 5.0777 | 2.4670 | 1.4101 | 2.4143 | 4.8883 | 3.7748 | 2.4127 | 2.7809 | 3.4036 | 2.1648 | 4.8330 | 2.1460 | 6.1307 | 3.3960 | 5.8529 | 4.1508 | 3.3983 | 3.8621 | C6 | 3.6913 | 2.4596 | 5.6319 | 4.2268 | 1.4053 | 6.4576 | 3.7564 | 2.4355 | 1.3685 | 6.1618 | 4.9470 | 2.7659 | 2.3895 | 4.5696 | 2.6670 | 6.2130 | 1.0823 | 7.5193 | 2.1303 | 7.0673 | 5.1107 | 3.8445 | 3.3679 | C7 | 3.7172 | 4.8301 | 1.3685 | 2.4143 | 5.0777 | 6.4576 | 2.8111 | 4.2629 | 7.0718 | 1.3973 | 2.4026 | 5.1861 | 6.5160 | 4.0322 | 5.7920 | 2.1306 | 7.1791 | 1.0811 | 8.1526 | 2.1509 | 3.3708 | 5.0597 | 7.2869 | C8 | 2.4579 | 2.8275 | 2.4355 | 1.4101 | 2.4670 | 3.7564 | 2.8111 | 1.4523 | 4.2629 | 2.4219 | 1.4063 | 2.5131 | 3.7662 | 3.4255 | 3.9095 | 3.4079 | 4.6115 | 3.8921 | 5.3440 | 3.3977 | 2.1597 | 2.7547 | 4.6367 | C9 | 2.8275 | 2.4579 | 3.7564 | 2.4670 | 1.4101 | 2.4355 | 4.2629 | 1.4523 | 2.8111 | 3.7662 | 2.5131 | 1.4063 | 2.4219 | 3.9095 | 3.4255 | 4.6115 | 3.4079 | 5.3440 | 3.8921 | 4.6367 | 2.7547 | 2.1597 | 3.3977 | C10 | 4.8301 | 3.7172 | 6.4576 | 5.0777 | 2.4143 | 1.3685 | 7.0718 | 4.2629 | 2.8111 | 6.5160 | 5.1861 | 2.4026 | 1.3973 | 5.7920 | 4.0322 | 7.1791 | 2.1306 | 8.1526 | 1.0811 | 7.2869 | 5.0597 | 3.3708 | 2.1509 | C11 | 4.2107 | 5.0433 | 2.3895 | 2.7809 | 4.8883 | 6.1618 | 1.3973 | 2.4219 | 3.7662 | 6.5160 | 1.3710 | 4.3576 | 5.7279 | 4.8160 | 6.0989 | 3.3765 | 7.0334 | 2.1532 | 7.5844 | 1.0813 | 2.1109 | 3.9985 | 6.3585 | C12 | 3.7273 | 4.2321 | 2.7659 | 2.4127 | 3.7748 | 4.9470 | 2.4026 | 1.4063 | 2.5131 | 5.1861 | 1.3710 | 2.9870 | 4.3576 | 4.5759 | 5.3142 | 3.8481 | 5.8872 | 3.3795 | 6.2450 | 2.1257 | 1.0790 | 2.6792 | 4.9992 | C13 | 4.2321 | 3.7273 | 4.9470 | 3.7748 | 2.4127 | 2.7659 | 5.1861 | 2.5131 | 1.4063 | 2.4026 | 4.3576 | 2.9870 | 1.3710 | 5.3142 | 4.5759 | 5.8872 | 3.8481 | 6.2450 | 3.3795 | 4.9992 | 2.6792 | 1.0790 | 2.1257 | C14 | 5.0433 | 4.2107 | 6.1618 | 4.8883 | 2.7809 | 2.3895 | 6.5160 | 3.7662 | 2.4219 | 1.3973 | 5.7279 | 4.3576 | 1.3710 | 6.0989 | 4.8160 | 7.0334 | 3.3765 | 7.5844 | 2.1532 | 6.3585 | 3.9985 | 2.1109 | 1.0813 | H15 | 1.0821 | 2.1118 | 2.6670 | 2.1648 | 3.4036 | 4.5696 | 4.0322 | 3.4255 | 3.9095 | 5.7920 | 4.8160 | 4.5759 | 5.3142 | 6.0989 | 2.4448 | 2.4106 | 4.6967 | 4.7180 | 6.6957 | 5.8796 | 5.5350 | 5.9631 | 7.1643 | H16 | 2.1118 | 1.0821 | 4.5696 | 3.4036 | 2.1648 | 2.6670 | 5.7920 | 3.9095 | 3.4255 | 4.0322 | 6.0989 | 5.3142 | 4.5759 | 4.8160 | 2.4448 | 4.6967 | 2.4106 | 6.6957 | 4.7180 | 7.1643 | 5.9631 | 5.5350 | 5.8796 | H17 | 2.6623 | 4.0034 | 1.0823 | 2.1460 | 4.8330 | 6.2130 | 2.1306 | 3.4079 | 4.6115 | 7.1791 | 3.3765 | 3.8481 | 5.8872 | 7.0334 | 2.4106 | 4.6967 | 6.6461 | 2.4617 | 8.2113 | 4.2693 | 4.9268 | 6.1363 | 7.9864 | H18 | 4.0034 | 2.6623 | 6.2130 | 4.8330 | 2.1460 | 1.0823 | 7.1791 | 4.6115 | 3.4079 | 2.1306 | 7.0334 | 5.8872 | 3.8481 | 3.3765 | 4.6967 | 2.4106 | 6.6461 | 8.2113 | 2.4617 | 7.9864 | 6.1363 | 4.9268 | 4.2693 | H19 | 4.5885 | 5.7857 | 2.1303 | 3.3960 | 6.1307 | 7.5193 | 1.0811 | 3.8921 | 5.3440 | 8.1526 | 2.1532 | 3.3795 | 6.2450 | 7.5844 | 4.7180 | 6.6957 | 2.4617 | 8.2113 | 9.2333 | 2.4778 | 4.2558 | 6.0582 | 8.3324 | H20 | 5.7857 | 4.5885 | 7.5193 | 6.1307 | 3.3960 | 2.1303 | 8.1526 | 5.3440 | 3.8921 | 1.0811 | 7.5844 | 6.2450 | 3.3795 | 2.1532 | 6.6957 | 4.7180 | 8.2113 | 2.4617 | 9.2333 | 8.3324 | 6.0582 | 4.2558 | 2.4778 | H21 | 5.2919 | 6.1012 | 3.3679 | 3.8621 | 5.8529 | 7.0673 | 2.1509 | 3.3977 | 4.6367 | 7.2869 | 1.0813 | 2.1257 | 4.9992 | 6.3585 | 5.8796 | 7.1643 | 4.2693 | 7.9864 | 2.4778 | 8.3324 | 2.4219 | 4.4346 | 6.8544 | H22 | 4.6108 | 4.8957 | 3.8445 | 3.3983 | 4.1508 | 5.1107 | 3.3708 | 2.1597 | 2.7547 | 5.0597 | 2.1109 | 1.0790 | 2.6792 | 3.9985 | 5.5350 | 5.9631 | 4.9268 | 6.1363 | 4.2558 | 6.0582 | 2.4219 | 2.0133 | 4.4346 | H23 | 4.8957 | 4.6108 | 5.1107 | 4.1508 | 3.3983 | 3.8445 | 5.0597 | 2.7547 | 2.1597 | 3.3708 | 3.9985 | 2.6792 | 1.0790 | 2.1109 | 5.9631 | 5.5350 | 6.1363 | 4.9268 | 6.0582 | 4.2558 | 4.4346 | 2.0133 | 2.4219 | H24 | 6.1012 | 5.2919 | 7.0673 | 5.8529 | 3.8621 | 3.3679 | 7.2869 | 4.6367 | 3.3977 | 2.1509 | 6.3585 | 4.9992 | 2.1257 | 1.0813 | 7.1643 | 5.8796 | 7.9864 | 4.2693 | 8.3324 | 2.4778 | 6.8544 | 4.4346 | 2.4219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 121.086 | C1 | C2 | H16 | 120.536 | |
C1 | C4 | C3 | 120.352 | C1 | C4 | C8 | 119.867 | |
C2 | C1 | C4 | 121.086 | C2 | C1 | H15 | 120.536 | |
C2 | C5 | C6 | 120.352 | C2 | C5 | C9 | 119.867 | |
C3 | C4 | C8 | 119.781 | C3 | C7 | C11 | 119.516 | |
C3 | C7 | H19 | 120.387 | C4 | C1 | H15 | 118.378 | |
C4 | C3 | C7 | 121.007 | C4 | C3 | H17 | 118.673 | |
C4 | C8 | C9 | 119.047 | C4 | C8 | C12 | 117.884 | |
C5 | C2 | H16 | 118.378 | C5 | C6 | C10 | 121.007 | |
C5 | C6 | H18 | 118.673 | C5 | C9 | C8 | 119.047 | |
C5 | C9 | C13 | 117.884 | C6 | C5 | C9 | 119.781 | |
C6 | C10 | C14 | 119.516 | C6 | C10 | H20 | 120.387 | |
C7 | C3 | H17 | 120.319 | C7 | C11 | C12 | 120.426 | |
C7 | C11 | H21 | 119.862 | C8 | C9 | C13 | 123.069 | |
C8 | C12 | C11 | 121.386 | C8 | C12 | H22 | 120.112 | |
C9 | C8 | C12 | 123.069 | C9 | C13 | C14 | 121.386 | |
C9 | C13 | H23 | 120.112 | C10 | C6 | H18 | 120.319 | |
C10 | C14 | C13 | 120.426 | C10 | C14 | H24 | 119.862 | |
C11 | C7 | H19 | 120.097 | C11 | C12 | H22 | 118.502 | |
C12 | C11 | H21 | 119.712 | C13 | C14 | H24 | 119.712 | |
C14 | C10 | H20 | 120.097 | C14 | C13 | H23 | 118.502 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.141 | |||
2 | C | -0.141 | |||
3 | C | -0.134 | |||
4 | C | 0.088 | |||
5 | C | 0.088 | |||
6 | C | -0.134 | |||
7 | C | -0.125 | |||
8 | C | 0.013 | |||
9 | C | 0.013 | |||
10 | C | -0.125 | |||
11 | C | -0.142 | |||
12 | C | -0.112 | |||
13 | C | -0.112 | |||
14 | C | -0.142 | |||
15 | H | 0.105 | |||
16 | H | 0.105 | |||
17 | H | 0.106 | |||
18 | H | 0.106 | |||
19 | H | 0.115 | |||
20 | H | 0.115 | |||
21 | H | 0.111 | |||
22 | H | 0.116 | |||
23 | H | 0.116 | |||
24 | H | 0.111 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.018 | 0.018 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.118 | 0.000 | 0.000 |
y | 0.000 | 35.430 | 0.000 |
z | 0.000 | 0.000 | 24.590 |
<r2> | 726.178 |
---|---|
(<r2>)1/2 | 26.948 |