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 | -247.675714 |
Energy at 298.15K | -247.681855 |
HF Energy | -246.743867 |
Nuclear repulsion energy | 204.731861 |
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' | 3216 | 3216 | 4.29 | |||
2 | A' | 3208 | 3208 | 17.08 | |||
3 | A' | 3187 | 3187 | 3.52 | |||
4 | A' | 3172 | 3172 | 2.10 | |||
5 | A' | 3166 | 3166 | 18.18 | |||
6 | A' | 1625 | 1625 | 13.02 | |||
7 | A' | 1621 | 1621 | 3.83 | |||
8 | A' | 1494 | 1494 | 1.84 | |||
9 | A' | 1470 | 1470 | 13.24 | |||
10 | A' | 1423 | 1423 | 5.83 | |||
11 | A' | 1368 | 1368 | 0.02 | |||
12 | A' | 1233 | 1233 | 2.04 | |||
13 | A' | 1159 | 1159 | 1.40 | |||
14 | A' | 1084 | 1084 | 5.75 | |||
15 | A' | 1072 | 1072 | 0.06 | |||
16 | A' | 1034 | 1034 | 3.80 | |||
17 | A' | 996 | 996 | 5.87 | |||
18 | A' | 649 | 649 | 0.34 | |||
19 | A' | 591 | 591 | 4.02 | |||
20 | A" | 1051 | 1051 | 0.01 | |||
21 | A" | 1038 | 1038 | 0.00 | |||
22 | A" | 960 | 960 | 0.06 | |||
23 | A" | 920 | 920 | 0.00 | |||
24 | A" | 750 | 750 | 34.37 | |||
25 | A" | 723 | 723 | 38.02 | |||
26 | A" | 410 | 410 | 3.95 | |||
27 | A" | 390 | 390 | 0.00 |
A | B | C |
---|---|---|
0.19952 | 0.19122 | 0.09764 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.419 | 0.000 | 0.000 |
C2 | 1.395 | 0.000 | 0.000 |
C3 | -0.731 | -1.149 | 0.000 |
C4 | -0.731 | 1.149 | 0.000 |
C5 | 0.674 | -1.201 | 0.000 |
C6 | 0.674 | 1.201 | 0.000 |
H7 | 2.482 | 0.000 | 0.000 |
H8 | -1.312 | -2.067 | 0.000 |
H9 | -1.312 | 2.067 | 0.000 |
H10 | 1.190 | -2.158 | 0.000 |
H11 | 1.190 | 2.158 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.8141 | 1.3390 | 1.3390 | 2.4136 | 2.4136 | 3.9004 | 2.0698 | 2.0698 | 3.3858 | 3.3858 | C2 | 2.8141 | 2.4167 | 2.4167 | 1.4011 | 1.4011 | 1.0863 | 3.4058 | 3.4058 | 2.1680 | 2.1680 | C3 | 1.3390 | 2.4167 | 2.2976 | 1.4064 | 2.7384 | 3.4117 | 1.0863 | 3.2678 | 2.1700 | 3.8244 | C4 | 1.3390 | 2.4167 | 2.2976 | 2.7384 | 1.4064 | 3.4117 | 3.2678 | 1.0863 | 3.8244 | 2.1700 | C5 | 2.4136 | 1.4011 | 1.4064 | 2.7384 | 2.4028 | 2.1700 | 2.1664 | 3.8244 | 1.0869 | 3.3989 | C6 | 2.4136 | 1.4011 | 2.7384 | 1.4064 | 2.4028 | 2.1700 | 3.8244 | 2.1664 | 3.3989 | 1.0869 | H7 | 3.9004 | 1.0863 | 3.4117 | 3.4117 | 2.1700 | 2.1700 | 4.3197 | 4.3197 | 2.5152 | 2.5152 | H8 | 2.0698 | 3.4058 | 1.0863 | 3.2678 | 2.1664 | 3.8244 | 4.3197 | 4.1339 | 2.5032 | 4.9102 | H9 | 2.0698 | 3.4058 | 3.2678 | 1.0863 | 3.8244 | 2.1664 | 4.3197 | 4.1339 | 4.9102 | 2.5032 | H10 | 3.3858 | 2.1680 | 2.1700 | 3.8244 | 1.0869 | 3.3989 | 2.5152 | 2.5032 | 4.9102 | 4.3164 | H11 | 3.3858 | 2.1680 | 3.8244 | 2.1700 | 3.3989 | 1.0869 | 2.5152 | 4.9102 | 2.5032 | 4.3164 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 123.055 | N1 | C3 | H8 | 116.779 | |
N1 | C4 | C6 | 123.055 | N1 | C4 | H9 | 116.779 | |
C2 | C5 | C3 | 118.821 | C2 | C5 | H10 | 120.722 | |
C2 | C6 | C4 | 118.821 | C2 | C6 | H11 | 120.722 | |
C3 | N1 | C4 | 118.174 | C3 | C5 | H10 | 120.457 | |
C4 | C6 | H11 | 120.457 | C5 | C2 | C6 | 118.074 | |
C5 | C2 | H7 | 120.963 | C5 | C3 | H8 | 120.166 | |
C6 | C2 | H7 | 120.963 | C6 | C4 | H9 | 120.166 |