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 | -285.892921 |
Energy at 298.15K | -285.902439 |
HF Energy | -284.949613 |
Nuclear repulsion energy | 239.863725 |
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 | 3666 | 3483 | 38.61 | |||
2 | A | 3180 | 3022 | 18.29 | |||
3 | A | 3169 | 3011 | 13.27 | |||
4 | A | 3138 | 2982 | 31.03 | |||
5 | A | 3106 | 2951 | 18.10 | |||
6 | A | 3093 | 2939 | 11.20 | |||
7 | A | 3049 | 2897 | 61.68 | |||
8 | A | 1833 | 1742 | 389.71 | |||
9 | A | 1554 | 1477 | 3.17 | |||
10 | A | 1515 | 1439 | 8.58 | |||
11 | A | 1484 | 1411 | 4.62 | |||
12 | A | 1458 | 1386 | 38.72 | |||
13 | A | 1381 | 1312 | 8.60 | |||
14 | A | 1362 | 1294 | 18.23 | |||
15 | A | 1323 | 1257 | 45.62 | |||
16 | A | 1278 | 1215 | 37.34 | |||
17 | A | 1262 | 1199 | 37.17 | |||
18 | A | 1223 | 1162 | 2.11 | |||
19 | A | 1202 | 1143 | 5.60 | |||
20 | A | 1105 | 1050 | 9.79 | |||
21 | A | 1099 | 1044 | 6.46 | |||
22 | A | 1022 | 971 | 12.25 | |||
23 | A | 947 | 900 | 0.55 | |||
24 | A | 925 | 879 | 2.44 | |||
25 | A | 908 | 862 | 5.03 | |||
26 | A | 830 | 789 | 4.68 | |||
27 | A | 700 | 665 | 13.23 | |||
28 | A | 637 | 606 | 13.11 | |||
29 | A | 561 | 534 | 43.65 | |||
30 | A | 494 | 469 | 66.96 | |||
31 | A | 468 | 445 | 13.09 | |||
32 | A | 225 | 213 | 5.20 | |||
33 | A | 145 | 138 | 2.19 |
A | B | C |
---|---|---|
0.24085 | 0.11511 | 0.08290 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.077 | -1.095 | -0.104 |
C2 | 0.903 | 0.002 | -0.010 |
C3 | -0.015 | 1.214 | 0.156 |
C4 | -1.402 | 0.686 | -0.221 |
C5 | -1.321 | -0.802 | 0.163 |
O6 | 2.119 | -0.008 | -0.039 |
H7 | 0.477 | -2.018 | -0.017 |
H8 | 0.029 | 1.512 | 1.210 |
H9 | 0.340 | 2.050 | -0.449 |
H10 | -2.223 | 1.200 | 0.284 |
H11 | -1.549 | 0.768 | -1.302 |
H12 | -1.573 | -0.948 | 1.223 |
H13 | -1.981 | -1.429 | -0.442 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3759 | 2.3247 | 2.3176 | 1.4536 | 2.3131 | 1.0097 | 2.9200 | 3.1738 | 3.2718 | 2.7471 | 2.1230 | 2.1129 | C2 | 1.3759 | 1.5293 | 2.4137 | 2.3715 | 1.2157 | 2.0639 | 2.1297 | 2.1687 | 3.3604 | 2.8752 | 2.9250 | 3.2487 | C3 | 2.3247 | 1.5293 | 1.5314 | 2.4020 | 2.4664 | 3.2731 | 1.0966 | 1.0911 | 2.2115 | 2.1627 | 2.8706 | 3.3477 | C4 | 2.3176 | 2.4137 | 1.5314 | 1.5386 | 3.5930 | 3.2986 | 2.1862 | 2.2238 | 1.0921 | 1.0939 | 2.1872 | 2.2034 | C5 | 1.4536 | 2.3715 | 2.4020 | 1.5386 | 3.5359 | 2.1782 | 2.8767 | 3.3562 | 2.1988 | 2.1592 | 1.0992 | 1.0932 | O6 | 2.3131 | 1.2157 | 2.4664 | 3.5930 | 3.5359 | 2.5944 | 2.8707 | 2.7511 | 4.5177 | 3.9556 | 4.0130 | 4.3577 | H7 | 1.0097 | 2.0639 | 3.2731 | 3.2986 | 2.1782 | 2.5944 | 3.7640 | 4.0923 | 4.2109 | 3.6760 | 2.6241 | 2.5637 | H8 | 2.9200 | 2.1297 | 1.0966 | 2.1862 | 2.8767 | 2.8707 | 3.7640 | 1.7717 | 2.4545 | 3.0585 | 2.9361 | 3.9270 | H9 | 3.1738 | 2.1687 | 1.0911 | 2.2238 | 3.3562 | 2.7511 | 4.0923 | 1.7717 | 2.7971 | 2.4364 | 3.9295 | 4.1815 | H10 | 3.2718 | 3.3604 | 2.2115 | 1.0921 | 2.1988 | 4.5177 | 4.2109 | 2.4545 | 2.7971 | 1.7765 | 2.4326 | 2.7376 | H11 | 2.7471 | 2.8752 | 2.1627 | 1.0939 | 2.1592 | 3.9556 | 3.6760 | 3.0585 | 2.4364 | 1.7765 | 3.0529 | 2.3979 | H12 | 2.1230 | 2.9250 | 2.8706 | 2.1872 | 1.0992 | 4.0130 | 2.6241 | 2.9361 | 3.9295 | 2.4326 | 3.0529 | 1.7806 | H13 | 2.1129 | 3.2487 | 3.3477 | 2.2034 | 1.0932 | 4.3577 | 2.5637 | 3.9270 | 4.1815 | 2.7376 | 2.3979 | 1.7806 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 106.174 | N1 | C2 | O6 | 126.274 | |
N1 | C5 | C4 | 101.491 | N1 | C5 | H12 | 111.787 | |
N1 | C5 | H13 | 111.340 | C2 | N1 | C5 | 113.864 | |
C2 | N1 | H7 | 119.002 | C2 | C3 | C4 | 104.110 | |
C2 | C3 | H8 | 107.245 | C2 | C3 | H9 | 110.594 | |
C3 | C2 | O6 | 127.547 | C3 | C4 | C5 | 102.962 | |
C3 | C4 | H10 | 113.853 | C3 | C4 | H11 | 109.812 | |
C4 | C3 | H8 | 111.509 | C4 | C3 | H9 | 114.946 | |
C4 | C5 | H12 | 110.930 | C4 | C5 | H13 | 112.596 | |
C5 | N1 | H7 | 123.312 | C5 | C4 | H10 | 112.289 | |
C5 | C4 | H11 | 109.042 | H8 | C3 | H9 | 108.159 | |
H10 | C4 | H11 | 108.712 | H12 | C5 | H13 | 108.621 |