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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.795023 |
Energy at 298.15K | -303.805039 |
HF Energy | -303.380377 |
Nuclear repulsion energy | 248.693022 |
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 | 3634 | 3486 | 26.25 | |||
2 | A | 3163 | 3035 | 11.08 | |||
3 | A | 3122 | 2996 | 41.80 | |||
4 | A | 3048 | 2924 | 5.90 | |||
5 | A | 1749 | 1678 | 266.33 | |||
6 | A | 1542 | 1480 | 15.59 | |||
7 | A | 1509 | 1447 | 0.78 | |||
8 | A | 1488 | 1428 | 6.58 | |||
9 | A | 1463 | 1403 | 9.85 | |||
10 | A | 1208 | 1159 | 0.00 | |||
11 | A | 1183 | 1135 | 1.61 | |||
12 | A | 1153 | 1107 | 6.03 | |||
13 | A | 926 | 889 | 2.23 | |||
14 | A | 523 | 501 | 41.95 | |||
15 | A | 398 | 382 | 54.67 | |||
16 | A | 221 | 212 | 4.98 | |||
17 | A | 183 | 176 | 0.08 | |||
18 | A | 100 | 96 | 0.14 | |||
19 | B | 3630 | 3482 | 8.32 | |||
20 | B | 3163 | 3035 | 4.52 | |||
21 | B | 3122 | 2995 | 7.62 | |||
22 | B | 3047 | 2924 | 105.00 | |||
23 | B | 1569 | 1506 | 343.30 | |||
24 | B | 1527 | 1465 | 8.42 | |||
25 | B | 1501 | 1440 | 66.11 | |||
26 | B | 1465 | 1405 | 15.14 | |||
27 | B | 1274 | 1222 | 222.96 | |||
28 | B | 1166 | 1119 | 31.58 | |||
29 | B | 1152 | 1106 | 0.14 | |||
30 | B | 1045 | 1003 | 1.52 | |||
31 | B | 776 | 745 | 15.23 | |||
32 | B | 728 | 698 | 20.11 | |||
33 | B | 474 | 455 | 107.83 | |||
34 | B | 315 | 302 | 42.61 | |||
35 | B | 122 | 117 | 10.65 | |||
36 | B | 110 | 106 | 0.48 |
A | B | C |
---|---|---|
0.33021 | 0.07252 | 0.06098 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.096 |
O2 | 0.000 | 0.000 | 1.314 |
N3 | 0.000 | 1.158 | -0.656 |
N4 | 0.000 | -1.158 | -0.656 |
C5 | -0.210 | 2.430 | 0.013 |
C6 | 0.210 | -2.430 | 0.013 |
H7 | -0.377 | 1.086 | -1.585 |
H8 | 0.377 | -1.086 | -1.585 |
H9 | 0.004 | 3.232 | -0.688 |
H10 | -0.004 | -3.232 | -0.688 |
H11 | 0.484 | 2.505 | 0.842 |
H12 | -0.484 | -2.505 | 0.842 |
H13 | -1.222 | 2.550 | 0.402 |
H14 | 1.222 | -2.550 | 0.402 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2178 | 1.3808 | 1.3808 | 2.4403 | 2.4403 | 2.0369 | 2.0369 | 3.3260 | 3.3260 | 2.6584 | 2.6584 | 2.8439 | 2.8439 | O2 | 1.2178 | 2.2855 | 2.2855 | 2.7643 | 2.7643 | 3.1189 | 3.1189 | 3.8021 | 3.8021 | 2.5951 | 2.5951 | 2.9711 | 2.9711 | N3 | 1.3808 | 2.2855 | 2.3150 | 1.4529 | 3.6553 | 1.0048 | 2.4571 | 2.0748 | 4.3897 | 2.0728 | 3.9871 | 2.1333 | 4.0443 | N4 | 1.3808 | 2.2855 | 2.3150 | 3.6553 | 1.4529 | 2.4571 | 1.0048 | 4.3897 | 2.0748 | 3.9871 | 2.0728 | 4.0443 | 2.1333 | C5 | 2.4403 | 2.7643 | 1.4529 | 3.6553 | 4.8777 | 2.0947 | 3.9062 | 1.0869 | 5.7089 | 1.0838 | 5.0118 | 1.0906 | 5.1959 | C6 | 2.4403 | 2.7643 | 3.6553 | 1.4529 | 4.8777 | 3.9062 | 2.0947 | 5.7089 | 1.0869 | 5.0118 | 1.0838 | 5.1959 | 1.0906 | H7 | 2.0369 | 3.1189 | 1.0048 | 2.4571 | 2.0947 | 3.9062 | 2.2989 | 2.3570 | 4.4259 | 2.9406 | 4.3359 | 2.6084 | 4.4408 | H8 | 2.0369 | 3.1189 | 2.4571 | 1.0048 | 3.9062 | 2.0947 | 2.2989 | 4.4259 | 2.3570 | 4.3359 | 2.9406 | 4.4408 | 2.6084 | H9 | 3.3260 | 3.8021 | 2.0748 | 4.3897 | 1.0869 | 5.7089 | 2.3570 | 4.4259 | 6.4642 | 1.7607 | 5.9581 | 1.7767 | 6.0084 | H10 | 3.3260 | 3.8021 | 4.3897 | 2.0748 | 5.7089 | 1.0869 | 4.4259 | 2.3570 | 6.4642 | 5.9581 | 1.7607 | 6.0084 | 1.7767 | H11 | 2.6584 | 2.5951 | 2.0728 | 3.9871 | 1.0838 | 5.0118 | 2.9406 | 4.3359 | 1.7607 | 5.9581 | 5.1035 | 1.7626 | 5.1277 | H12 | 2.6584 | 2.5951 | 3.9871 | 2.0728 | 5.0118 | 1.0838 | 4.3359 | 2.9406 | 5.9581 | 1.7607 | 5.1035 | 5.1277 | 1.7626 | H13 | 2.8439 | 2.9711 | 2.1333 | 4.0443 | 1.0906 | 5.1959 | 2.6084 | 4.4408 | 1.7767 | 6.0084 | 1.7626 | 5.1277 | 5.6549 | H14 | 2.8439 | 2.9711 | 4.0443 | 2.1333 | 5.1959 | 1.0906 | 4.4408 | 2.6084 | 6.0084 | 1.7767 | 5.1277 | 1.7626 | 5.6549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 118.869 | C1 | N3 | H7 | 116.372 | |
C1 | N4 | C6 | 118.869 | C1 | N4 | H8 | 116.372 | |
O2 | C1 | N3 | 123.042 | O2 | C1 | N4 | 123.042 | |
N3 | C1 | N4 | 113.916 | N3 | C5 | H9 | 108.700 | |
N3 | C5 | H11 | 108.717 | N3 | C5 | H13 | 113.241 | |
N4 | C6 | H10 | 108.700 | N4 | C6 | H12 | 108.717 | |
N4 | C6 | H14 | 113.241 | C5 | N3 | H7 | 115.726 | |
C6 | N4 | H8 | 115.726 | H9 | C5 | H11 | 108.411 | |
H9 | C5 | H13 | 109.358 | H10 | C6 | H12 | 108.411 | |
H10 | C6 | H14 | 109.358 | H11 | C5 | H13 | 108.308 | |
H12 | C6 | H14 | 108.308 |