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 | -190.150256 |
Energy at 298.15K | -190.160709 |
Nuclear repulsion energy | 137.913506 |
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 | 3566 | 3385 | 0.78 | |||
2 | A | 3165 | 3005 | 1.50 | |||
3 | A | 3128 | 2970 | 8.18 | |||
4 | A | 3060 | 2905 | 89.56 | |||
5 | A | 1556 | 1477 | 2.18 | |||
6 | A | 1542 | 1464 | 0.00 | |||
7 | A | 1517 | 1440 | 0.05 | |||
8 | A | 1459 | 1385 | 0.15 | |||
9 | A | 1274 | 1209 | 13.28 | |||
10 | A | 1170 | 1111 | 0.94 | |||
11 | A | 1155 | 1097 | 0.42 | |||
12 | A | 950 | 902 | 16.82 | |||
13 | A | 754 | 716 | 134.21 | |||
14 | A | 342 | 324 | 8.32 | |||
15 | A | 326 | 309 | 0.95 | |||
16 | A | 189 | 179 | 0.68 | |||
17 | B | 3585 | 3403 | 3.30 | |||
18 | B | 3165 | 3005 | 38.34 | |||
19 | B | 3127 | 2969 | 50.64 | |||
20 | B | 3047 | 2893 | 6.87 | |||
21 | B | 1545 | 1467 | 12.58 | |||
22 | B | 1511 | 1435 | 15.58 | |||
23 | B | 1460 | 1386 | 0.27 | |||
24 | B | 1448 | 1374 | 0.46 | |||
25 | B | 1189 | 1128 | 2.69 | |||
26 | B | 1149 | 1091 | 17.89 | |||
27 | B | 1047 | 994 | 0.21 | |||
28 | B | 786 | 746 | 33.96 | |||
29 | B | 510 | 484 | 2.40 | |||
30 | B | 228 | 217 | 0.89 |
A | B | C |
---|---|---|
0.49572 | 0.19188 | 0.15664 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.156 | 0.691 | -0.688 |
N2 | 0.156 | -0.691 | -0.688 |
C3 | 0.156 | 1.413 | 0.532 |
C4 | -0.156 | -1.413 | 0.532 |
H5 | -1.142 | 0.760 | -0.892 |
H6 | 1.142 | -0.760 | -0.892 |
H7 | -0.098 | 2.457 | 0.379 |
H8 | -0.358 | 1.063 | 1.427 |
H9 | 1.226 | 1.356 | 0.711 |
H10 | 0.098 | -2.457 | 0.379 |
H11 | 0.358 | -1.063 | 1.427 |
H12 | -1.226 | -1.356 | 0.711 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4176 | 1.4516 | 2.4326 | 1.0092 | 1.9582 | 2.0639 | 2.1570 | 2.0761 | 3.3340 | 2.7958 | 2.7004 | N2 | 1.4176 | 2.4326 | 1.4516 | 1.9582 | 1.0092 | 3.3340 | 2.7958 | 2.7004 | 2.0639 | 2.1570 | 2.0761 | C3 | 1.4516 | 2.4326 | 2.8440 | 2.0353 | 2.7791 | 1.0850 | 1.0906 | 1.0863 | 3.8738 | 2.6410 | 3.1007 | C4 | 2.4326 | 1.4516 | 2.8440 | 2.7791 | 2.0353 | 3.8738 | 2.6410 | 3.1007 | 1.0850 | 1.0906 | 1.0863 | H5 | 1.0092 | 1.9582 | 2.0353 | 2.7791 | 2.7440 | 2.3638 | 2.4673 | 2.9216 | 3.6748 | 3.3099 | 2.6559 | H6 | 1.9582 | 1.0092 | 2.7791 | 2.0353 | 2.7440 | 3.6748 | 3.3099 | 2.6559 | 2.3638 | 2.4673 | 2.9216 | H7 | 2.0639 | 3.3340 | 1.0850 | 3.8738 | 2.3638 | 3.6748 | 1.7633 | 1.7539 | 4.9179 | 3.7009 | 3.9903 | H8 | 2.1570 | 2.7958 | 1.0906 | 2.6410 | 2.4673 | 3.3099 | 1.7633 | 1.7638 | 3.7009 | 2.2435 | 2.6682 | H9 | 2.0761 | 2.7004 | 1.0863 | 3.1007 | 2.9216 | 2.6559 | 1.7539 | 1.7638 | 3.9903 | 2.6682 | 3.6569 | H10 | 3.3340 | 2.0639 | 3.8738 | 1.0850 | 3.6748 | 2.3638 | 4.9179 | 3.7009 | 3.9903 | 1.7633 | 1.7539 | H11 | 2.7958 | 2.1570 | 2.6410 | 1.0906 | 3.3099 | 2.4673 | 3.7009 | 2.2435 | 2.6682 | 1.7633 | 1.7638 | H12 | 2.7004 | 2.0761 | 3.1007 | 1.0863 | 2.6559 | 2.9216 | 3.9903 | 2.6682 | 3.6569 | 1.7539 | 1.7638 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 115.948 | N1 | N2 | H6 | 106.375 | |
N1 | C3 | H7 | 108.040 | N1 | C3 | H8 | 115.361 | |
N1 | C3 | H9 | 108.927 | N2 | N1 | C3 | 115.948 | |
N2 | N1 | H5 | 106.375 | N2 | C4 | H10 | 108.040 | |
N2 | C4 | H11 | 115.361 | N2 | C4 | H12 | 108.927 | |
C3 | N1 | H5 | 110.310 | C4 | N2 | H6 | 110.310 | |
H7 | C3 | H8 | 108.283 | H7 | C3 | H9 | 107.753 | |
H8 | C3 | H9 | 108.236 | H10 | C4 | H11 | 108.283 | |
H10 | C4 | H12 | 107.753 | H11 | C4 | H12 | 108.236 |