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 | -247.839765 |
Energy at 298.15K | -247.848162 |
HF Energy | -247.065603 |
Nuclear repulsion energy | 178.694867 |
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 | 3770 | 3583 | 28.75 | |||
2 | A | 3635 | 3454 | 33.01 | |||
3 | A | 3198 | 3039 | 15.54 | |||
4 | A | 3181 | 3023 | 23.17 | |||
5 | A | 3127 | 2972 | 12.61 | |||
6 | A | 3095 | 2941 | 20.81 | |||
7 | A | 3074 | 2921 | 19.03 | |||
8 | A | 1811 | 1721 | 249.96 | |||
9 | A | 1689 | 1605 | 92.93 | |||
10 | A | 1542 | 1465 | 12.75 | |||
11 | A | 1534 | 1458 | 9.44 | |||
12 | A | 1509 | 1434 | 8.30 | |||
13 | A | 1452 | 1380 | 4.44 | |||
14 | A | 1435 | 1363 | 91.16 | |||
15 | A | 1317 | 1252 | 7.11 | |||
16 | A | 1311 | 1246 | 77.06 | |||
17 | A | 1156 | 1099 | 4.76 | |||
18 | A | 1126 | 1070 | 0.17 | |||
19 | A | 1093 | 1039 | 5.21 | |||
20 | A | 1028 | 977 | 3.27 | |||
21 | A | 834 | 793 | 11.18 | |||
22 | A | 813 | 773 | 4.66 | |||
23 | A | 649 | 617 | 12.91 | |||
24 | A | 614 | 584 | 34.93 | |||
25 | A | 503 | 478 | 33.69 | |||
26 | A | 450 | 428 | 12.00 | |||
27 | A | 406 | 386 | 223.83 | |||
28 | A | 264 | 251 | 9.80 | |||
29 | A | 220 | 209 | 0.08 | |||
30 | A | 41 | 39 | 2.17 |
A | B | C |
---|---|---|
0.32379 | 0.12704 | 0.09547 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.965 | 0.031 | -0.008 |
C2 | -0.666 | -0.762 | 0.011 |
C3 | 0.559 | 0.148 | -0.001 |
O4 | 0.488 | 1.364 | 0.007 |
N5 | 1.747 | -0.533 | -0.026 |
H6 | -2.825 | -0.643 | 0.001 |
H7 | -2.028 | 0.690 | 0.859 |
H8 | -2.022 | 0.657 | -0.900 |
H9 | -0.611 | -1.434 | -0.853 |
H10 | -0.617 | -1.400 | 0.902 |
H11 | 1.798 | -1.534 | 0.055 |
H12 | 2.609 | -0.019 | 0.040 |
C1 | C2 | C3 | O4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5224 | 2.5270 | 2.7916 | 3.7545 | 1.0926 | 1.0907 | 1.0907 | 2.1672 | 2.1666 | 4.0762 | 4.5745 | C2 | 1.5224 | 1.5263 | 2.4189 | 2.4239 | 2.1621 | 2.1643 | 2.1635 | 1.0962 | 1.0967 | 2.5825 | 3.3582 | C3 | 2.5270 | 1.5263 | 1.2178 | 1.3693 | 3.4752 | 2.7799 | 2.7798 | 2.1445 | 2.1439 | 2.0899 | 2.0570 | O4 | 2.7916 | 2.4189 | 1.2178 | 2.2770 | 3.8731 | 2.7403 | 2.7606 | 3.1268 | 3.1083 | 3.1807 | 2.5324 | N5 | 3.7545 | 2.4239 | 1.3693 | 2.2770 | 4.5729 | 4.0658 | 4.0473 | 2.6559 | 2.6833 | 1.0055 | 1.0058 | H6 | 1.0926 | 2.1621 | 3.4752 | 3.8731 | 4.5729 | 1.7743 | 1.7736 | 2.5016 | 2.5017 | 4.7082 | 5.4695 | H7 | 1.0907 | 2.1643 | 2.7799 | 2.7403 | 4.0658 | 1.7743 | 1.7589 | 3.0748 | 2.5229 | 4.4984 | 4.7620 | H8 | 1.0907 | 2.1635 | 2.7798 | 2.7606 | 4.0473 | 1.7736 | 1.7589 | 2.5230 | 3.0741 | 4.5057 | 4.7731 | H9 | 2.1672 | 1.0962 | 2.1445 | 3.1268 | 2.6559 | 2.5016 | 3.0748 | 2.5230 | 1.7551 | 2.5760 | 3.6284 | H10 | 2.1666 | 1.0967 | 2.1439 | 3.1083 | 2.6833 | 2.5017 | 2.5229 | 3.0741 | 1.7551 | 2.5629 | 3.6134 | H11 | 4.0762 | 2.5825 | 2.0899 | 3.1807 | 1.0055 | 4.7082 | 4.4984 | 4.5057 | 2.5760 | 2.5629 | 1.7182 | H12 | 4.5745 | 3.3582 | 2.0570 | 2.5324 | 1.0058 | 5.4695 | 4.7620 | 4.7731 | 3.6284 | 3.6134 | 1.7182 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N3 | H2 | 33.968 | H1 | N3 | C5 | 147.489 | |
H2 | N3 | C5 | 113.551 | N3 | C5 | O4 | 26.587 | |
N3 | C5 | C8 | 18.223 | O4 | C5 | C8 | 40.838 | |
C5 | C8 | H6 | 95.535 | C5 | C8 | H7 | 78.066 | |
C5 | C8 | C12 | 9.087 | H6 | C8 | H7 | 60.300 | |
H6 | C8 | C12 | 103.618 | H7 | C8 | C12 | 79.016 | |
C8 | C12 | H9 | 31.345 | C8 | C12 | H10 | 40.090 | |
C8 | C12 | H11 | 70.653 | H9 | C12 | H10 | 28.050 | |
H9 | C12 | H11 | 40.496 | H10 | C12 | H11 | 40.510 |