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 | -249.493898 |
Energy at 298.15K | -249.500481 |
HF Energy | -249.493898 |
Nuclear repulsion energy | 193.506175 |
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 | 3170 | 3052 | 16.54 | |||
2 | A | 3142 | 3024 | 33.58 | |||
3 | A | 3122 | 3005 | 5.20 | |||
4 | A | 3093 | 2977 | 2.74 | |||
5 | A | 3088 | 2972 | 17.99 | |||
6 | A | 3037 | 2923 | 7.89 | |||
7 | A | 3033 | 2919 | 29.89 | |||
8 | A | 2328 | 2241 | 12.22 | |||
9 | A | 1734 | 1669 | 1.82 | |||
10 | A | 1508 | 1452 | 11.84 | |||
11 | A | 1498 | 1442 | 7.49 | |||
12 | A | 1472 | 1417 | 8.84 | |||
13 | A | 1427 | 1374 | 2.24 | |||
14 | A | 1357 | 1306 | 2.15 | |||
15 | A | 1337 | 1287 | 0.44 | |||
16 | A | 1300 | 1252 | 8.40 | |||
17 | A | 1225 | 1179 | 0.12 | |||
18 | A | 1135 | 1093 | 0.61 | |||
19 | A | 1073 | 1033 | 5.05 | |||
20 | A | 1069 | 1028 | 1.65 | |||
21 | A | 1001 | 964 | 43.70 | |||
22 | A | 952 | 917 | 9.82 | |||
23 | A | 932 | 897 | 3.20 | |||
24 | A | 896 | 863 | 1.22 | |||
25 | A | 763 | 735 | 0.62 | |||
26 | A | 559 | 538 | 1.37 | |||
27 | A | 445 | 428 | 0.30 | |||
28 | A | 371 | 357 | 0.32 | |||
29 | A | 286 | 275 | 1.36 | |||
30 | A | 260 | 250 | 5.14 | |||
31 | A | 206 | 198 | 1.22 | |||
32 | A | 134 | 129 | 3.86 | |||
33 | A | 71 | 68 | 2.27 |
A | B | C |
---|---|---|
0.42521 | 0.04886 | 0.04630 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.623 | 0.270 | 0.089 |
H2 | 3.096 | -1.146 | -0.818 |
H3 | 2.750 | -1.035 | 0.920 |
C4 | 2.813 | -0.462 | -0.010 |
H5 | 1.492 | 0.813 | -1.241 |
C6 | 1.511 | 0.221 | -0.324 |
H7 | 0.396 | -0.443 | 1.341 |
C8 | 0.405 | 0.149 | 0.427 |
C9 | -0.888 | 0.864 | 0.093 |
N10 | -2.906 | -0.814 | -0.161 |
C11 | -2.020 | -0.067 | -0.054 |
H12 | -0.787 | 1.431 | -0.838 |
H13 | -1.153 | 1.577 | 0.885 |
H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | C9 | N10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7628 | 1.7762 | 1.0964 | 2.5709 | 2.1530 | 3.5342 | 3.2384 | 4.5505 | 6.6229 | 5.6554 | 4.6541 | 5.0157 | H2 | 1.7628 | 1.7756 | 1.0963 | 2.5672 | 2.1506 | 3.5282 | 3.2356 | 4.5549 | 6.0467 | 5.2844 | 4.6607 | 5.3266 | H3 | 1.7762 | 1.7756 | 1.0936 | 3.1095 | 2.1590 | 2.4638 | 2.6730 | 4.1869 | 5.7624 | 4.9642 | 4.6568 | 4.6970 | C4 | 1.0964 | 1.0963 | 1.0936 | 2.2110 | 1.5036 | 2.7690 | 2.5225 | 3.9331 | 5.7314 | 4.8496 | 4.1512 | 4.5486 | H5 | 2.5709 | 2.5672 | 3.1095 | 2.2110 | 1.0916 | 3.0738 | 2.0988 | 2.7290 | 4.8113 | 3.8101 | 2.3954 | 3.4785 | C6 | 2.1530 | 2.1506 | 2.1590 | 1.5036 | 1.0916 | 2.1116 | 1.3391 | 2.5188 | 4.5391 | 3.5532 | 2.6476 | 3.2248 | H7 | 3.5342 | 3.5282 | 2.4638 | 2.7690 | 3.0738 | 2.1116 | 1.0893 | 2.2174 | 3.6461 | 2.8155 | 3.1086 | 2.5865 | C8 | 3.2384 | 3.2356 | 2.6730 | 2.5225 | 2.0988 | 1.3391 | 1.0893 | 1.5152 | 3.4971 | 2.4817 | 2.1601 | 2.1628 | C9 | 4.5505 | 4.5549 | 4.1869 | 3.9331 | 2.7290 | 2.5188 | 2.2174 | 1.5152 | 2.6362 | 1.4733 | 1.0949 | 1.0974 | N10 | 6.6229 | 6.0467 | 5.7624 | 5.7314 | 4.8113 | 4.5391 | 3.6461 | 3.4971 | 2.6362 | 1.1630 | 3.1601 | 3.1428 | C11 | 5.6554 | 5.2844 | 4.9642 | 4.8496 | 3.8101 | 3.5532 | 2.8155 | 2.4817 | 1.4733 | 1.1630 | 2.0928 | 2.0820 | H12 | 4.6541 | 4.6607 | 4.6568 | 4.1512 | 2.3954 | 2.6476 | 3.1086 | 2.1601 | 1.0949 | 3.1601 | 2.0928 | 1.7672 | H13 | 5.0157 | 5.3266 | 4.6970 | 4.5486 | 3.4785 | 3.2248 | 2.5865 | 2.1628 | 1.0974 | 3.1428 | 2.0820 | 1.7672 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 107.006 | H1 | C4 | H3 | 108.387 | |
H1 | C4 | C6 | 110.826 | H2 | C4 | H3 | 108.346 | |
H2 | C4 | C6 | 110.643 | H3 | C4 | C6 | 111.479 | |
C4 | C6 | H5 | 115.943 | C4 | C6 | C8 | 124.984 | |
H5 | C6 | C8 | 119.073 | C6 | C8 | H7 | 120.464 | |
C6 | C8 | C9 | 123.772 | H7 | C8 | C9 | 115.763 | |
C8 | C9 | C11 | 112.275 | C8 | C9 | H12 | 110.678 | |
C8 | C9 | H13 | 110.738 | C9 | C11 | N10 | 179.162 | |
C11 | C9 | H12 | 108.257 | C11 | C9 | H13 | 107.267 | |
H12 | C9 | H13 | 107.433 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.168 | |||
2 | H | 0.171 | |||
3 | H | 0.163 | |||
4 | C | -0.751 | |||
5 | H | 0.142 | |||
6 | C | 0.133 | |||
7 | H | 0.156 | |||
8 | C | -0.093 | |||
9 | C | -0.080 | |||
10 | N | -0.438 | |||
11 | C | 0.031 | |||
12 | H | 0.192 | |||
13 | H | 0.207 |
x | y | z | Total | |
---|---|---|---|---|
3.771 | 2.324 | 0.288 | 4.439 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 13.044 | 0.657 | -0.746 |
y | 0.657 | 7.896 | -0.141 |
z | -0.746 | -0.141 | 7.480 |
<r2> | 236.722 |
---|---|
(<r2>)1/2 | 15.386 |