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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -302.799912 |
Energy at 298.15K | -302.810250 |
HF Energy | -302.041869 |
Nuclear repulsion energy | 249.601222 |
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 | 3760 | 3481 | 31.24 | |||
2 | A | 3301 | 3056 | 12.14 | |||
3 | A | 3249 | 3008 | 13.77 | |||
4 | A | 3171 | 2936 | 4.55 | |||
5 | A | 1910 | 1768 | 284.88 | |||
6 | A | 1625 | 1504 | 20.07 | |||
7 | A | 1593 | 1475 | 0.30 | |||
8 | A | 1582 | 1465 | 5.33 | |||
9 | A | 1551 | 1436 | 3.19 | |||
10 | A | 1280 | 1185 | 0.25 | |||
11 | A | 1252 | 1159 | 2.19 | |||
12 | A | 1213 | 1123 | 6.51 | |||
13 | A | 984 | 911 | 1.08 | |||
14 | A | 572 | 530 | 95.77 | |||
15 | A | 457 | 423 | 57.30 | |||
16 | A | 236 | 218 | 4.22 | |||
17 | A | 206 | 190 | 0.05 | |||
18 | A | 116 | 108 | 0.23 | |||
19 | B | 3756 | 3477 | 13.15 | |||
20 | B | 3301 | 3056 | 8.79 | |||
21 | B | 3249 | 3008 | 53.63 | |||
22 | B | 3170 | 2935 | 96.23 | |||
23 | B | 1676 | 1551 | 459.94 | |||
24 | B | 1609 | 1489 | 4.07 | |||
25 | B | 1588 | 1471 | 54.27 | |||
26 | B | 1554 | 1439 | 8.07 | |||
27 | B | 1356 | 1255 | 207.49 | |||
28 | B | 1231 | 1140 | 14.30 | |||
29 | B | 1214 | 1124 | 15.41 | |||
30 | B | 1110 | 1028 | 2.28 | |||
31 | B | 816 | 756 | 55.56 | |||
32 | B | 773 | 716 | 25.05 | |||
33 | B | 523 | 485 | 125.34 | |||
34 | B | 336 | 311 | 46.83 | |||
35 | B | 129 | 120 | 9.49 | |||
36 | B | 128 | 118 | 0.27 |
A | B | C |
---|---|---|
0.33184 | 0.07320 | 0.06155 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.091 |
O2 | 0.000 | 0.000 | 1.305 |
N3 | 0.000 | 1.152 | -0.660 |
N4 | 0.000 | -1.152 | -0.660 |
C5 | -0.223 | 2.412 | 0.020 |
C6 | 0.223 | -2.412 | 0.020 |
H7 | -0.412 | 1.072 | -1.571 |
H8 | 0.412 | -1.072 | -1.571 |
H9 | -0.030 | 3.221 | -0.679 |
H10 | 0.030 | -3.221 | -0.679 |
H11 | 0.468 | 2.491 | 0.850 |
H12 | -0.468 | -2.491 | 0.850 |
H13 | -1.236 | 2.508 | 0.409 |
H14 | 1.236 | -2.508 | 0.409 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2134 | 1.3753 | 1.3753 | 2.4236 | 2.4236 | 2.0206 | 2.0206 | 3.3121 | 3.3121 | 2.6459 | 2.6459 | 2.8138 | 2.8138 | O2 | 1.2134 | 2.2774 | 2.2774 | 2.7422 | 2.7422 | 3.0968 | 3.0968 | 3.7830 | 3.7830 | 2.5751 | 2.5751 | 2.9356 | 2.9356 | N3 | 1.3753 | 2.2774 | 2.3041 | 1.4491 | 3.6354 | 1.0037 | 2.4385 | 2.0695 | 4.3734 | 2.0718 | 3.9713 | 2.1235 | 4.0081 | N4 | 1.3753 | 2.2774 | 2.3041 | 3.6354 | 1.4491 | 2.4385 | 1.0037 | 4.3734 | 2.0695 | 3.9713 | 2.0718 | 4.0081 | 2.1235 | C5 | 2.4236 | 2.7422 | 1.4491 | 3.6354 | 4.8451 | 2.0893 | 3.8825 | 1.0861 | 5.6823 | 1.0831 | 4.9792 | 1.0900 | 5.1464 | C6 | 2.4236 | 2.7422 | 3.6354 | 1.4491 | 4.8451 | 3.8825 | 2.0893 | 5.6823 | 1.0861 | 4.9792 | 1.0831 | 5.1464 | 1.0900 | H7 | 2.0206 | 3.0968 | 1.0037 | 2.4385 | 2.0893 | 3.8825 | 2.2966 | 2.3587 | 4.4070 | 2.9417 | 4.3081 | 2.5815 | 4.4106 | H8 | 2.0206 | 3.0968 | 2.4385 | 1.0037 | 3.8825 | 2.0893 | 2.2966 | 4.4070 | 2.3587 | 4.3081 | 2.9417 | 4.4106 | 2.5815 | H9 | 3.3121 | 3.7830 | 2.0695 | 4.3734 | 1.0861 | 5.6823 | 2.3587 | 4.4070 | 6.4428 | 1.7661 | 5.9296 | 1.7743 | 5.9672 | H10 | 3.3121 | 3.7830 | 4.3734 | 2.0695 | 5.6823 | 1.0861 | 4.4070 | 2.3587 | 6.4428 | 5.9296 | 1.7661 | 5.9672 | 1.7743 | H11 | 2.6459 | 2.5751 | 2.0718 | 3.9713 | 1.0831 | 4.9792 | 2.9417 | 4.3081 | 1.7661 | 5.9296 | 5.0694 | 1.7607 | 5.0764 | H12 | 2.6459 | 2.5751 | 3.9713 | 2.0718 | 4.9792 | 1.0831 | 4.3081 | 2.9417 | 5.9296 | 1.7661 | 5.0694 | 5.0764 | 1.7607 | H13 | 2.8138 | 2.9356 | 2.1235 | 4.0081 | 1.0900 | 5.1464 | 2.5815 | 4.4106 | 1.7743 | 5.9672 | 1.7607 | 5.0764 | 5.5915 | H14 | 2.8138 | 2.9356 | 4.0081 | 2.1235 | 5.1464 | 1.0900 | 4.4106 | 2.5815 | 5.9672 | 1.7743 | 5.0764 | 1.7607 | 5.5915 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 118.190 | C1 | N3 | H7 | 115.399 | |
C1 | N4 | C6 | 118.190 | C1 | N4 | H8 | 115.399 | |
O2 | C1 | N3 | 123.102 | O2 | C1 | N4 | 123.102 | |
N3 | C1 | N4 | 113.796 | N3 | C5 | H9 | 108.591 | |
N3 | C5 | H11 | 108.947 | N3 | C5 | H13 | 112.747 | |
N4 | C6 | H10 | 108.591 | N4 | C6 | H12 | 108.947 | |
N4 | C6 | H14 | 112.747 | C5 | N3 | H7 | 115.622 | |
C6 | N4 | H8 | 115.622 | H9 | C5 | H11 | 109.010 | |
H9 | C5 | H13 | 109.255 | H10 | C6 | H12 | 109.010 | |
H10 | C6 | H14 | 109.255 | H11 | C5 | H13 | 108.232 | |
H12 | C6 | H14 | 108.232 |