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 | -133.491284 |
Energy at 298.15K | -133.496755 |
HF Energy | -133.060805 |
Nuclear repulsion energy | 71.353100 |
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 | 3680 | 3467 | 10.28 | |||
2 | A | 3567 | 3361 | 9.29 | |||
3 | A | 3328 | 3135 | 10.29 | |||
4 | A | 3235 | 3048 | 6.50 | |||
5 | A | 3223 | 3037 | 10.25 | |||
6 | A | 1761 | 1659 | 100.41 | |||
7 | A | 1705 | 1606 | 28.35 | |||
8 | A | 1497 | 1411 | 1.53 | |||
9 | A | 1372 | 1292 | 6.57 | |||
10 | A | 1328 | 1251 | 25.89 | |||
11 | A | 1107 | 1043 | 9.51 | |||
12 | A | 1015 | 956 | 26.97 | |||
13 | A | 984 | 927 | 1.55 | |||
14 | A | 802 | 755 | 63.60 | |||
15 | A | 779 | 734 | 187.81 | |||
16 | A | 660 | 621 | 162.43 | |||
17 | A | 473 | 446 | 3.86 | |||
18 | A | 350 | 329 | 55.95 |
A | B | C |
---|---|---|
1.86600 | 0.33356 | 0.28601 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.249 | -0.199 | 0.018 |
C2 | 0.069 | 0.436 | -0.001 |
N3 | -1.190 | -0.168 | -0.097 |
H4 | 1.318 | -1.282 | 0.028 |
H5 | 2.174 | 0.361 | 0.000 |
H6 | 0.030 | 1.523 | -0.020 |
H7 | -1.180 | -1.156 | 0.136 |
H8 | -1.913 | 0.309 | 0.429 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3399 | 2.4418 | 1.0856 | 1.0817 | 2.1095 | 2.6127 | 3.2288 | C2 | 1.3399 | 1.3997 | 2.1248 | 2.1061 | 1.0876 | 2.0277 | 2.0321 | N3 | 2.4418 | 1.3997 | 2.7480 | 3.4066 | 2.0865 | 1.0152 | 1.0137 | H4 | 1.0856 | 2.1248 | 2.7480 | 1.8531 | 3.0870 | 2.5038 | 3.6247 | H5 | 1.0817 | 2.1061 | 3.4066 | 1.8531 | 2.4377 | 3.6831 | 4.1097 | H6 | 2.1095 | 1.0876 | 2.0865 | 3.0870 | 2.4377 | 2.9433 | 2.3350 | H7 | 2.6127 | 2.0277 | 1.0152 | 2.5038 | 3.6831 | 2.9433 | 1.6645 | H8 | 3.2288 | 2.0321 | 1.0137 | 3.6247 | 4.1097 | 2.3350 | 1.6645 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 126.053 | C1 | C2 | H6 | 120.326 | |
C2 | C1 | H4 | 121.987 | C2 | C1 | H5 | 120.474 | |
C2 | N3 | H7 | 113.243 | C2 | N3 | H8 | 113.748 | |
N3 | C2 | H6 | 113.452 | H4 | C1 | H5 | 117.523 | |
H7 | N3 | H8 | 110.247 |