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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.078096 |
Energy at 298.15K | -233.088128 |
HF Energy | -233.078096 |
Nuclear repulsion energy | 215.136486 |
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 | 3366 | 3051 | 21.92 | |||
2 | A | 3293 | 2985 | 9.07 | |||
3 | A | 3276 | 2969 | 43.83 | |||
4 | A | 3274 | 2967 | 29.69 | |||
5 | A | 3269 | 2963 | 6.37 | |||
6 | A | 3227 | 2925 | 17.94 | |||
7 | A | 3195 | 2896 | 31.92 | |||
8 | A | 3174 | 2877 | 19.32 | |||
9 | A | 3153 | 2858 | 44.21 | |||
10 | A | 3139 | 2845 | 37.77 | |||
11 | A | 1882 | 1705 | 1.16 | |||
12 | A | 1839 | 1667 | 19.99 | |||
13 | A | 1610 | 1459 | 10.42 | |||
14 | A | 1597 | 1448 | 5.27 | |||
15 | A | 1593 | 1444 | 8.77 | |||
16 | A | 1568 | 1422 | 3.97 | |||
17 | A | 1539 | 1395 | 3.44 | |||
18 | A | 1498 | 1358 | 2.83 | |||
19 | A | 1445 | 1310 | 1.87 | |||
20 | A | 1434 | 1300 | 2.11 | |||
21 | A | 1430 | 1296 | 3.60 | |||
22 | A | 1328 | 1204 | 1.86 | |||
23 | A | 1228 | 1113 | 4.78 | |||
24 | A | 1188 | 1077 | 6.45 | |||
25 | A | 1175 | 1065 | 5.66 | |||
26 | A | 1140 | 1033 | 9.90 | |||
27 | A | 1113 | 1008 | 12.16 | |||
28 | A | 1107 | 1004 | 24.25 | |||
29 | A | 1073 | 973 | 57.75 | |||
30 | A | 1039 | 941 | 3.13 | |||
31 | A | 973 | 882 | 0.94 | |||
32 | A | 968 | 877 | 2.75 | |||
33 | A | 856 | 776 | 0.48 | |||
34 | A | 644 | 584 | 5.81 | |||
35 | A | 596 | 540 | 7.47 | |||
36 | A | 496 | 449 | 0.43 | |||
37 | A | 340 | 308 | 0.20 | |||
38 | A | 303 | 275 | 1.96 | |||
39 | A | 228 | 206 | 0.77 | |||
40 | A | 167 | 151 | 0.57 | |||
41 | A | 141 | 128 | 0.09 | |||
42 | A | 84 | 76 | 0.32 |
A | B | C |
---|---|---|
0.29003 | 0.05611 | 0.04981 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.769 | 0.472 | 0.024 |
H2 | 3.006 | 1.247 | -0.697 |
H3 | 2.699 | 0.930 | 1.002 |
H4 | 3.606 | -0.218 | 0.033 |
C5 | 1.498 | -0.233 | -0.344 |
H6 | 1.479 | -0.714 | -1.308 |
C7 | 0.428 | -0.303 | 0.412 |
H8 | 0.441 | 0.178 | 1.375 |
C9 | -0.837 | -1.024 | 0.047 |
H10 | -0.699 | -1.554 | -0.890 |
H11 | -1.029 | -1.794 | 0.790 |
C12 | -2.080 | -0.173 | -0.057 |
H13 | -3.003 | -0.722 | -0.129 |
C14 | -2.138 | 1.138 | -0.080 |
H15 | -3.079 | 1.645 | -0.166 |
H16 | -1.258 | 1.747 | -0.022 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0850 | 1.0821 | 1.0849 | 1.4984 | 2.2003 | 2.4957 | 2.7072 | 3.9035 | 4.1187 | 4.4880 | 4.8923 | 5.8958 | 4.9526 | 5.9672 | 4.2244 | H2 | 1.0850 | 1.7550 | 1.7435 | 2.1419 | 2.5592 | 3.2059 | 3.4659 | 4.5253 | 4.6487 | 5.2669 | 5.3194 | 6.3488 | 5.1817 | 6.1209 | 4.3461 | H3 | 1.0821 | 1.7550 | 1.7544 | 2.1459 | 3.0860 | 2.6505 | 2.4090 | 4.1511 | 4.6148 | 4.6220 | 5.0181 | 6.0434 | 4.9609 | 5.9382 | 4.1686 | H4 | 1.0849 | 1.7435 | 1.7544 | 2.1414 | 2.5630 | 3.2016 | 3.4606 | 4.5157 | 4.6015 | 4.9539 | 5.6875 | 6.6306 | 5.9030 | 6.9428 | 5.2467 | C5 | 1.4984 | 2.1419 | 2.1459 | 2.1414 | 1.0771 | 1.3121 | 2.0594 | 2.4964 | 2.6215 | 3.1798 | 3.5907 | 4.5331 | 3.8949 | 4.9509 | 3.4094 | H6 | 2.2003 | 2.5592 | 3.0860 | 2.5630 | 1.0771 | 2.0566 | 3.0114 | 2.7010 | 2.3716 | 3.4436 | 3.8112 | 4.6346 | 4.2447 | 5.2578 | 3.8991 | C7 | 2.4957 | 3.2059 | 2.6505 | 3.2016 | 1.3121 | 2.0566 | 1.0766 | 1.5010 | 2.1285 | 2.1188 | 2.5555 | 3.4989 | 2.9840 | 4.0537 | 2.6902 | H8 | 2.7072 | 3.4659 | 2.4090 | 3.4606 | 2.0594 | 3.0114 | 1.0766 | 2.2002 | 3.0709 | 2.5285 | 2.9208 | 3.8644 | 3.1124 | 4.1128 | 2.7016 | C9 | 3.9035 | 4.5253 | 4.1511 | 4.5157 | 2.4964 | 2.7010 | 1.5010 | 2.2002 | 1.0855 | 1.0874 | 1.5104 | 2.1943 | 2.5263 | 3.4926 | 2.8039 | H10 | 4.1187 | 4.6487 | 4.6148 | 4.6015 | 2.6215 | 2.3716 | 2.1285 | 3.0709 | 1.0855 | 1.7293 | 2.1232 | 2.5651 | 3.1577 | 4.0525 | 3.4589 | H11 | 4.4880 | 5.2669 | 4.6220 | 4.9539 | 3.1798 | 3.4436 | 2.1188 | 2.5285 | 1.0874 | 1.7293 | 2.1102 | 2.4277 | 3.2536 | 4.1171 | 3.6407 | C12 | 4.8923 | 5.3194 | 5.0181 | 5.6875 | 3.5907 | 3.8112 | 2.5555 | 2.9208 | 1.5104 | 2.1232 | 2.1102 | 1.0760 | 1.3124 | 2.0775 | 2.0892 | H13 | 5.8958 | 6.3488 | 6.0434 | 6.6306 | 4.5331 | 4.6346 | 3.4989 | 3.8644 | 2.1943 | 2.5651 | 2.4277 | 1.0760 | 2.0517 | 2.3688 | 3.0253 | C14 | 4.9526 | 5.1817 | 4.9609 | 5.9030 | 3.8949 | 4.2447 | 2.9840 | 3.1124 | 2.5263 | 3.1577 | 3.2536 | 1.3124 | 2.0517 | 1.0727 | 1.0716 | H15 | 5.9672 | 6.1209 | 5.9382 | 6.9428 | 4.9509 | 5.2578 | 4.0537 | 4.1128 | 3.4926 | 4.0525 | 4.1171 | 2.0775 | 2.3688 | 1.0727 | 1.8292 | H16 | 4.2244 | 4.3461 | 4.1686 | 5.2467 | 3.4094 | 3.8991 | 2.6902 | 2.7016 | 2.8039 | 3.4589 | 3.6407 | 2.0892 | 3.0253 | 1.0716 | 1.8292 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 116.407 | C1 | C5 | C7 | 125.112 | |
H2 | C1 | H3 | 108.161 | H2 | C1 | H4 | 106.928 | |
H2 | C1 | C5 | 110.999 | H3 | C1 | H4 | 108.111 | |
H3 | C1 | C5 | 111.500 | H4 | C1 | C5 | 110.965 | |
C5 | C7 | H8 | 118.789 | C5 | C7 | C9 | 124.972 | |
H6 | C5 | C7 | 118.481 | C7 | C9 | H10 | 109.712 | |
C7 | C9 | H11 | 108.831 | C7 | C9 | C12 | 116.119 | |
H8 | C7 | C9 | 116.236 | C9 | C12 | H13 | 115.047 | |
C9 | C12 | C14 | 126.870 | H10 | C9 | H11 | 105.471 | |
H10 | C9 | C12 | 108.644 | H11 | C9 | C12 | 107.522 | |
C12 | C14 | H15 | 120.830 | C12 | C14 | H16 | 122.083 | |
H13 | C12 | C14 | 118.080 | H15 | C14 | H16 | 117.086 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.137 | |||
2 | H | 0.061 | |||
3 | H | 0.057 | |||
4 | H | 0.061 | |||
5 | C | -0.062 | |||
6 | H | 0.045 | |||
7 | C | -0.144 | |||
8 | H | 0.060 | |||
9 | C | 0.059 | |||
10 | H | 0.048 | |||
11 | H | 0.051 | |||
12 | C | -0.141 | |||
13 | H | 0.065 | |||
14 | C | -0.154 | |||
15 | H | 0.072 | |||
16 | H | 0.059 |
x | y | z | Total | |
---|---|---|---|---|
0.302 | -0.304 | -0.052 | 0.431 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.711 | 0.044 | -0.834 |
y | 0.044 | 10.416 | 0.100 |
z | -0.834 | 0.100 | 8.318 |
<r2> | 235.450 |
---|---|
(<r2>)1/2 | 15.344 |