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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -232.058250 |
Energy at 298.15K | -232.069089 |
Nuclear repulsion energy | 233.410050 |
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 | 3140 | 3088 | 8.07 | |||
2 | A | 3076 | 3025 | 18.23 | |||
3 | A | 3068 | 3018 | 10.11 | |||
4 | A | 3029 | 2979 | 27.00 | |||
5 | A | 3020 | 2971 | 17.91 | |||
6 | A | 3017 | 2968 | 9.54 | |||
7 | A | 3007 | 2958 | 5.81 | |||
8 | A | 2963 | 2915 | 30.90 | |||
9 | A | 2959 | 2911 | 25.14 | |||
10 | A | 2957 | 2909 | 15.33 | |||
11 | A | 1705 | 1677 | 3.03 | |||
12 | A | 1487 | 1462 | 3.70 | |||
13 | A | 1485 | 1460 | 14.84 | |||
14 | A | 1478 | 1454 | 15.06 | |||
15 | A | 1469 | 1445 | 3.38 | |||
16 | A | 1465 | 1441 | 5.63 | |||
17 | A | 1395 | 1372 | 12.05 | |||
18 | A | 1332 | 1310 | 4.41 | |||
19 | A | 1306 | 1284 | 1.52 | |||
20 | A | 1289 | 1268 | 8.83 | |||
21 | A | 1268 | 1248 | 2.84 | |||
22 | A | 1236 | 1216 | 2.00 | |||
23 | A | 1225 | 1205 | 0.82 | |||
24 | A | 1164 | 1144 | 2.78 | |||
25 | A | 1150 | 1131 | 0.11 | |||
26 | A | 1074 | 1056 | 1.93 | |||
27 | A | 1041 | 1024 | 1.60 | |||
28 | A | 1023 | 1006 | 11.92 | |||
29 | A | 1008 | 991 | 8.64 | |||
30 | A | 937 | 921 | 1.89 | |||
31 | A | 913 | 898 | 1.51 | |||
32 | A | 894 | 879 | 0.21 | |||
33 | A | 876 | 862 | 0.56 | |||
34 | A | 824 | 811 | 0.71 | |||
35 | A | 796 | 783 | 17.12 | |||
36 | A | 645 | 635 | 3.90 | |||
37 | A | 578 | 569 | 0.62 | |||
38 | A | 425 | 418 | 5.41 | |||
39 | A | 309 | 304 | 0.73 | |||
40 | A | 238 | 234 | 3.55 | |||
41 | A | 181 | 178 | 1.39 | |||
42 | A | 143 | 141 | 0.11 |
A | B | C |
---|---|---|
0.23178 | 0.10192 | 0.07555 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.755 | 0.080 | -0.004 |
H2 | -0.325 | 2.193 | -0.081 |
C3 | 0.035 | 1.161 | -0.028 |
H4 | -2.639 | -0.443 | 0.873 |
H5 | -2.589 | -0.574 | -0.900 |
H6 | -2.672 | 1.044 | -0.130 |
C7 | -2.237 | 0.033 | -0.043 |
H8 | -0.019 | -1.559 | 1.186 |
H9 | -0.284 | -1.991 | -0.528 |
C10 | 0.063 | -1.184 | 0.144 |
H11 | 1.684 | -0.874 | -1.260 |
H12 | 2.269 | -1.256 | 0.391 |
C13 | 1.498 | -0.716 | -0.182 |
H14 | 1.854 | 1.024 | 1.127 |
H15 | 2.141 | 1.360 | -0.603 |
C16 | 1.493 | 0.806 | 0.100 |
C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1576 | 1.3395 | 2.1429 | 2.1436 | 2.1497 | 1.4831 | 2.1550 | 2.1874 | 1.5130 | 2.9045 | 3.3293 | 2.3958 | 2.9962 | 3.2226 | 2.3646 | H2 | 2.1576 | 1.0939 | 3.6345 | 3.6677 | 2.6136 | 2.8841 | 3.9719 | 4.2077 | 3.4065 | 3.8510 | 4.3410 | 3.4344 | 2.7522 | 2.6549 | 2.2941 | C3 | 1.3395 | 1.0939 | 3.2457 | 3.2648 | 2.7117 | 2.5364 | 2.9793 | 3.2076 | 2.3518 | 2.8947 | 3.3178 | 2.3850 | 2.1589 | 2.1923 | 1.5062 | H4 | 2.1429 | 3.6345 | 3.2457 | 1.7784 | 1.7931 | 1.1082 | 2.8656 | 3.1476 | 2.8958 | 4.8401 | 4.9985 | 4.2781 | 4.7335 | 5.3178 | 4.3853 | H5 | 2.1436 | 3.6677 | 3.2648 | 1.7784 | 1.7941 | 1.1078 | 3.4538 | 2.7312 | 2.9152 | 4.2988 | 5.0727 | 4.1517 | 5.1386 | 5.1191 | 4.4236 | H6 | 2.1497 | 2.6136 | 2.7117 | 1.7931 | 1.7941 | 1.1035 | 3.9430 | 3.8824 | 3.5387 | 4.8921 | 5.4750 | 4.5264 | 4.6976 | 4.8469 | 4.1784 | C7 | 1.4831 | 2.8841 | 2.5364 | 1.1082 | 1.1078 | 1.1035 | 2.9948 | 2.8544 | 2.6095 | 4.2044 | 4.7068 | 3.8116 | 4.3688 | 4.6086 | 3.8117 | H8 | 2.1550 | 3.9719 | 2.9793 | 2.8656 | 3.4538 | 3.9430 | 2.9948 | 1.7875 | 1.1105 | 3.0584 | 2.4411 | 2.2097 | 3.1911 | 4.0481 | 3.0095 | H9 | 2.1874 | 4.2077 | 3.2076 | 3.1476 | 2.7312 | 3.8824 | 2.8544 | 1.7875 | 1.1061 | 2.3786 | 2.8111 | 2.2177 | 4.0496 | 4.1371 | 3.3724 | C10 | 1.5130 | 3.4065 | 2.3518 | 2.8958 | 2.9152 | 3.5387 | 2.6095 | 1.1105 | 1.1061 | 2.1667 | 2.2205 | 1.5435 | 3.0079 | 3.3685 | 2.4504 | H11 | 2.9045 | 3.8510 | 2.8947 | 4.8401 | 4.2988 | 4.8921 | 4.2044 | 3.0584 | 2.3786 | 2.1667 | 1.7924 | 1.1048 | 3.0539 | 2.3727 | 2.1693 | H12 | 3.3293 | 4.3410 | 3.3178 | 4.9985 | 5.0727 | 5.4750 | 4.7068 | 2.4411 | 2.8111 | 2.2205 | 1.7924 | 1.1021 | 2.4312 | 2.8010 | 2.2217 | C13 | 2.3958 | 3.4344 | 2.3850 | 4.2781 | 4.1517 | 4.5264 | 3.8116 | 2.2097 | 2.2177 | 1.5435 | 1.1048 | 1.1021 | 2.2067 | 2.2140 | 1.5479 | H14 | 2.9962 | 2.7522 | 2.1589 | 4.7335 | 5.1386 | 4.6976 | 4.3688 | 3.1911 | 4.0496 | 3.0079 | 3.0539 | 2.4312 | 2.2067 | 1.7853 | 1.1102 | H15 | 3.2226 | 2.6549 | 2.1923 | 5.3178 | 5.1191 | 4.8469 | 4.6086 | 4.0481 | 4.1371 | 3.3685 | 2.3727 | 2.8010 | 2.2140 | 1.7853 | 1.1051 | C16 | 2.3646 | 2.2941 | 1.5062 | 4.3853 | 4.4236 | 4.1784 | 3.8117 | 3.0095 | 3.3724 | 2.4504 | 2.1693 | 2.2217 | 1.5479 | 1.1102 | 1.1051 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H2 | 124.607 | C1 | C3 | C16 | 112.259 | |
C1 | C7 | H4 | 110.740 | C1 | C7 | H5 | 110.820 | |
C1 | C7 | H6 | 111.579 | C1 | C10 | H8 | 109.503 | |
C1 | C10 | H9 | 112.335 | C1 | C10 | C13 | 103.224 | |
H2 | C3 | C16 | 123.065 | C3 | C1 | C7 | 127.878 | |
C3 | C1 | C10 | 110.923 | C3 | C16 | C13 | 102.683 | |
C3 | C16 | H14 | 110.289 | C3 | C16 | H15 | 113.287 | |
H4 | C7 | H5 | 106.745 | H4 | C7 | H6 | 108.336 | |
H5 | C7 | H6 | 108.453 | C7 | C1 | C10 | 121.136 | |
H8 | C10 | H9 | 107.493 | H8 | C10 | C13 | 111.697 | |
H9 | C10 | C13 | 112.601 | C10 | C13 | H11 | 108.670 | |
C10 | C13 | H12 | 113.080 | C10 | C13 | C16 | 104.871 | |
H11 | C13 | H12 | 108.620 | H11 | C13 | C16 | 108.570 | |
H12 | C13 | C16 | 112.857 | C13 | C16 | H14 | 111.169 | |
C13 | C16 | H15 | 112.055 | H14 | C16 | H15 | 107.390 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.077 | |||
2 | H | 0.183 | |||
3 | C | -0.174 | |||
4 | H | 0.225 | |||
5 | H | 0.225 | |||
6 | H | 0.221 | |||
7 | C | -0.699 | |||
8 | H | 0.220 | |||
9 | H | 0.212 | |||
10 | C | -0.463 | |||
11 | H | 0.225 | |||
12 | H | 0.208 | |||
13 | C | -0.426 | |||
14 | H | 0.221 | |||
15 | H | 0.215 | |||
16 | C | -0.470 |
x | y | z | Total | |
---|---|---|---|---|
-0.191 | -0.224 | 0.089 | 0.307 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.186 | 0.891 | 0.114 |
y | 0.891 | 9.245 | -0.125 |
z | 0.114 | -0.125 | 6.448 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |