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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -209.574097 |
Energy at 298.15K | |
HF Energy | -208.846946 |
Nuclear repulsion energy | 160.712336 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3734 | 3567 | 59.66 | |||
2 | A1 | 3280 | 3133 | 0.39 | |||
3 | A1 | 3258 | 3112 | 5.09 | |||
4 | A1 | 1539 | 1470 | 9.18 | |||
5 | A1 | 1449 | 1384 | 5.59 | |||
6 | A1 | 1193 | 1140 | 3.75 | |||
7 | A1 | 1112 | 1062 | 13.88 | |||
8 | A1 | 1051 | 1004 | 27.41 | |||
9 | A1 | 908 | 867 | 0.34 | |||
10 | A2 | 798 | 762 | 0.00 | |||
11 | A2 | 672 | 642 | 0.00 | |||
12 | A2 | 602 | 575 | 0.00 | |||
13 | B1 | 797 | 761 | 3.87 | |||
14 | B1 | 724 | 692 | 175.61 | |||
15 | B1 | 637 | 608 | 0.28 | |||
16 | B1 | 423 | 404 | 85.56 | |||
17 | B2 | 3273 | 3126 | 7.93 | |||
18 | B2 | 3247 | 3101 | 2.56 | |||
19 | B2 | 1612 | 1540 | 4.97 | |||
20 | B2 | 1520 | 1452 | 13.54 | |||
21 | B2 | 1328 | 1268 | 1.08 | |||
22 | B2 | 1189 | 1136 | 1.86 | |||
23 | B2 | 1085 | 1037 | 22.29 | |||
24 | B2 | 886 | 846 | 1.42 |
A | B | C |
---|---|---|
0.30463 | 0.30017 | 0.15119 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.122 |
H2 | 0.000 | 0.000 | 2.126 |
C3 | 0.000 | 1.124 | 0.333 |
C4 | 0.000 | -1.124 | 0.333 |
C5 | 0.000 | 0.715 | -0.984 |
C6 | 0.000 | -0.715 | -0.984 |
H7 | 0.000 | 2.115 | 0.767 |
H8 | 0.000 | -2.115 | 0.767 |
H9 | 0.000 | 1.366 | -1.849 |
H10 | 0.000 | -1.366 | -1.849 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0042 | 1.3731 | 1.3731 | 2.2239 | 2.2239 | 2.1443 | 2.1443 | 3.2701 | 3.2701 | H2 | 1.0042 | 2.1163 | 2.1163 | 3.1912 | 3.1912 | 2.5137 | 2.5137 | 4.2036 | 4.2036 | C3 | 1.3731 | 2.1163 | 2.2474 | 1.3790 | 2.2614 | 1.0821 | 3.2675 | 2.1956 | 3.3105 | C4 | 1.3731 | 2.1163 | 2.2474 | 2.2614 | 1.3790 | 3.2675 | 1.0821 | 3.3105 | 2.1956 | C5 | 2.2239 | 3.1912 | 1.3790 | 2.2614 | 1.4294 | 2.2422 | 3.3276 | 1.0829 | 2.2531 | C6 | 2.2239 | 3.1912 | 2.2614 | 1.3790 | 1.4294 | 3.3276 | 2.2422 | 2.2531 | 1.0829 | H7 | 2.1443 | 2.5137 | 1.0821 | 3.2675 | 2.2422 | 3.3276 | 4.2295 | 2.7218 | 4.3544 | H8 | 2.1443 | 2.5137 | 3.2675 | 1.0821 | 3.3276 | 2.2422 | 4.2295 | 4.3544 | 2.7218 | H9 | 3.2701 | 4.2036 | 2.1956 | 3.3105 | 1.0829 | 2.2531 | 2.7218 | 4.3544 | 2.7313 | H10 | 3.2701 | 4.2036 | 3.3105 | 2.1956 | 2.2531 | 1.0829 | 4.3544 | 2.7218 | 2.7313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.820 | N1 | C3 | H7 | 121.255 | |
N1 | C4 | C6 | 107.820 | N1 | C4 | H8 | 121.255 | |
H2 | N1 | C3 | 125.076 | H2 | N1 | C4 | 125.076 | |
C3 | N1 | C4 | 109.849 | C3 | C5 | C6 | 107.255 | |
C3 | C5 | H9 | 125.792 | C4 | C6 | C5 | 107.255 | |
C4 | C6 | H10 | 125.792 | C5 | C3 | H7 | 130.925 | |
C5 | C6 | H10 | 126.952 | C6 | C4 | H8 | 130.925 | |
C6 | C5 | H9 | 126.952 |