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 | -248.163880 |
Energy at 298.15K | -248.175231 |
HF Energy | -247.610655 |
Nuclear repulsion energy | 236.785399 |
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 | 3405 | 3240 | 2.15 | |||
2 | A | 3194 | 3039 | 31.15 | |||
3 | A | 3167 | 3013 | 7.64 | |||
4 | A | 3145 | 2991 | 28.48 | |||
5 | A | 3118 | 2966 | 18.34 | |||
6 | A | 3108 | 2957 | 28.63 | |||
7 | A | 3089 | 2939 | 26.22 | |||
8 | A | 3074 | 2924 | 33.40 | |||
9 | A | 3065 | 2915 | 19.33 | |||
10 | A | 1691 | 1608 | 0.81 | |||
11 | A | 1578 | 1501 | 1.93 | |||
12 | A | 1576 | 1499 | 5.07 | |||
13 | A | 1568 | 1492 | 1.82 | |||
14 | A | 1527 | 1452 | 2.89 | |||
15 | A | 1464 | 1393 | 0.27 | |||
16 | A | 1425 | 1355 | 0.40 | |||
17 | A | 1407 | 1338 | 3.72 | |||
18 | A | 1390 | 1322 | 1.40 | |||
19 | A | 1358 | 1292 | 0.97 | |||
20 | A | 1305 | 1241 | 3.65 | |||
21 | A | 1265 | 1204 | 4.92 | |||
22 | A | 1247 | 1186 | 2.68 | |||
23 | A | 1156 | 1100 | 7.48 | |||
24 | A | 1086 | 1033 | 16.47 | |||
25 | A | 1056 | 1005 | 2.59 | |||
26 | A | 1025 | 975 | 4.56 | |||
27 | A | 1010 | 961 | 0.20 | |||
28 | A | 1002 | 953 | 12.19 | |||
29 | A | 902 | 858 | 16.18 | |||
30 | A | 887 | 844 | 5.39 | |||
31 | A | 847 | 806 | 23.59 | |||
32 | A | 778 | 740 | 11.73 | |||
33 | A | 754 | 717 | 104.13 | |||
34 | A | 668 | 636 | 25.33 | |||
35 | A | 529 | 504 | 1.65 | |||
36 | A | 483 | 460 | 0.73 | |||
37 | A | 401 | 381 | 1.95 | |||
38 | A | 297 | 283 | 8.85 | |||
39 | A | 162 | 154 | 1.27 |
A | B | C |
---|---|---|
0.15916 | 0.15341 | 0.08608 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.507 | 2.053 | 0.134 |
C2 | -0.836 | 1.199 | 0.056 |
H3 | 0.903 | 2.388 | -0.105 |
C4 | 0.491 | 1.382 | -0.055 |
H5 | 2.344 | 0.433 | 0.529 |
H6 | 1.865 | 0.108 | -1.143 |
C7 | 1.483 | 0.220 | -0.118 |
H8 | 0.639 | -1.076 | 1.416 |
H9 | 1.428 | -1.966 | 0.095 |
C10 | 0.799 | -1.101 | 0.333 |
H11 | -2.349 | -0.228 | -0.555 |
H12 | -1.822 | -0.403 | 1.126 |
C13 | -1.475 | -0.190 | 0.107 |
H14 | -0.438 | -1.282 | -1.324 |
N15 | -0.547 | -1.299 | -0.301 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0889 | 2.4449 | 2.1167 | 4.1970 | 4.0968 | 3.5160 | 4.0052 | 4.9772 | 3.9127 | 2.5269 | 2.6675 | 2.2435 | 3.7937 | 3.5138 | C2 | 1.0889 | 2.1129 | 1.3446 | 3.3055 | 3.1500 | 2.5230 | 3.0337 | 3.8921 | 2.8361 | 2.1672 | 2.1642 | 1.5298 | 2.8668 | 2.5398 | H3 | 2.4449 | 2.1129 | 1.0885 | 2.5108 | 2.6837 | 2.2443 | 3.7925 | 4.3908 | 3.5183 | 4.1976 | 4.0902 | 3.5137 | 4.0932 | 3.9667 | C4 | 2.1167 | 1.3446 | 1.0885 | 2.1622 | 2.1663 | 1.5284 | 2.8681 | 3.4800 | 2.5319 | 3.3026 | 3.1514 | 2.5225 | 3.0935 | 2.8852 | H5 | 4.1970 | 3.3055 | 2.5108 | 2.1622 | 1.7693 | 1.0979 | 2.4431 | 2.6044 | 2.1856 | 4.8616 | 4.2908 | 3.8924 | 3.7565 | 3.4706 | H6 | 4.0968 | 3.1500 | 2.6837 | 2.1663 | 1.7693 | 1.0997 | 3.0745 | 2.4549 | 2.1849 | 4.2677 | 4.3591 | 3.5783 | 2.6956 | 2.9161 | C7 | 3.5160 | 2.5230 | 2.2443 | 1.5284 | 1.0979 | 1.0997 | 2.1782 | 2.1977 | 1.5543 | 3.8823 | 3.5856 | 2.9944 | 2.7202 | 2.5418 | H8 | 4.0052 | 3.0337 | 3.7925 | 2.8681 | 2.4431 | 3.0745 | 2.1782 | 1.7779 | 1.0958 | 3.6787 | 2.5680 | 2.6399 | 2.9513 | 2.0992 | H9 | 4.9772 | 3.8921 | 4.3908 | 3.4800 | 2.6044 | 2.4549 | 2.1977 | 1.7779 | 1.0955 | 4.2082 | 3.7510 | 3.4033 | 2.4416 | 2.1219 | C10 | 3.9127 | 2.8361 | 3.5183 | 2.5319 | 2.1856 | 2.1849 | 1.5543 | 1.0958 | 1.0955 | 3.3856 | 2.8266 | 2.4605 | 2.0752 | 1.5012 | H11 | 2.5269 | 2.1672 | 4.1976 | 3.3026 | 4.8616 | 4.2677 | 3.8823 | 3.6787 | 4.2082 | 3.3856 | 1.7704 | 1.0967 | 2.3142 | 2.1114 | H12 | 2.6675 | 2.1642 | 4.0902 | 3.1514 | 4.2908 | 4.3591 | 3.5856 | 2.5680 | 3.7510 | 2.8266 | 1.7704 | 1.0978 | 2.9483 | 2.1134 | C13 | 2.2435 | 1.5298 | 3.5137 | 2.5225 | 3.8924 | 3.5783 | 2.9944 | 2.6399 | 3.4033 | 2.4605 | 1.0967 | 1.0978 | 2.0773 | 1.5024 | H14 | 3.7937 | 2.8668 | 4.0932 | 3.0935 | 3.7565 | 2.6956 | 2.7202 | 2.9513 | 2.4416 | 2.0752 | 2.3142 | 2.9483 | 2.0773 | 1.0284 | N15 | 3.5138 | 2.5398 | 3.9667 | 2.8852 | 3.4706 | 2.9161 | 2.5418 | 2.0992 | 2.1219 | 1.5012 | 2.1114 | 2.1134 | 1.5024 | 1.0284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.510 | H1 | C2 | C13 | 116.906 | |
C2 | C4 | H3 | 120.178 | C2 | C4 | C7 | 122.719 | |
C2 | C13 | H11 | 110.114 | C2 | C13 | H12 | 109.816 | |
C2 | C13 | N15 | 113.779 | H3 | C4 | C7 | 117.104 | |
C4 | C2 | C13 | 122.572 | C4 | C7 | H5 | 109.740 | |
C4 | C7 | H6 | 109.953 | C4 | C7 | C10 | 110.431 | |
H5 | C7 | H6 | 107.235 | H5 | C7 | C10 | 109.791 | |
H6 | C7 | C10 | 109.633 | C7 | C10 | H8 | 109.336 | |
C7 | C10 | H9 | 110.887 | C7 | C10 | N15 | 112.573 | |
H8 | C10 | H9 | 108.460 | H8 | C10 | N15 | 106.827 | |
H9 | C10 | N15 | 108.601 | C10 | N15 | C13 | 110.009 | |
C10 | N15 | H14 | 108.806 | H11 | C13 | H12 | 107.557 | |
H11 | C13 | N15 | 107.631 | H12 | C13 | N15 | 107.724 | |
C13 | N15 | H14 | 108.885 |