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 | -248.790525 |
Energy at 298.15K | -248.797166 |
HF Energy | -247.917013 |
Nuclear repulsion energy | 194.401364 |
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 | 3205 | 3038 | 13.62 | |||
2 | A | 3189 | 3023 | 20.88 | |||
3 | A | 3174 | 3009 | 3.60 | |||
4 | A | 3155 | 2991 | 13.27 | |||
5 | A | 3151 | 2987 | 1.65 | |||
6 | A | 3093 | 2932 | 5.74 | |||
7 | A | 3080 | 2919 | 20.46 | |||
8 | A | 2213 | 2098 | 0.15 | |||
9 | A | 1735 | 1644 | 0.63 | |||
10 | A | 1520 | 1440 | 10.62 | |||
11 | A | 1493 | 1416 | 7.35 | |||
12 | A | 1482 | 1405 | 9.54 | |||
13 | A | 1440 | 1365 | 2.66 | |||
14 | A | 1373 | 1302 | 1.80 | |||
15 | A | 1345 | 1274 | 0.11 | |||
16 | A | 1320 | 1251 | 5.16 | |||
17 | A | 1240 | 1175 | 0.09 | |||
18 | A | 1153 | 1093 | 0.57 | |||
19 | A | 1100 | 1043 | 3.37 | |||
20 | A | 1078 | 1022 | 1.05 | |||
21 | A | 983 | 932 | 43.67 | |||
22 | A | 969 | 919 | 6.92 | |||
23 | A | 949 | 899 | 2.78 | |||
24 | A | 910 | 863 | 0.85 | |||
25 | A | 750 | 711 | 0.38 | |||
26 | A | 561 | 532 | 0.99 | |||
27 | A | 456 | 432 | 0.22 | |||
28 | A | 360 | 341 | 0.16 | |||
29 | A | 288 | 273 | 0.79 | |||
30 | A | 264 | 250 | 5.08 | |||
31 | A | 207 | 196 | 1.07 | |||
32 | A | 135 | 128 | 3.47 | |||
33 | A | 78 | 74 | 2.41 |
A | B | C |
---|---|---|
0.41955 | 0.04977 | 0.04698 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.761 | 0.161 | 0.000 |
H2 | 2.927 | -1.108 | -0.878 |
H3 | 2.945 | -1.098 | 0.874 |
C4 | 2.860 | -0.453 | -0.010 |
H5 | 1.758 | 1.456 | -0.027 |
C6 | 1.618 | 0.375 | 0.016 |
H7 | 0.186 | -1.170 | 0.018 |
C8 | 0.376 | -0.098 | 0.002 |
C9 | -0.861 | 0.790 | -0.002 |
N10 | -3.045 | -0.670 | 0.001 |
C11 | -2.081 | -0.012 | -0.006 |
H12 | -0.866 | 1.425 | -0.886 |
H13 | -0.872 | 1.414 | 0.891 |
H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | C9 | N10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7550 | 1.7365 | 1.0904 | 2.3854 | 2.1536 | 3.8148 | 3.3951 | 4.6645 | 6.8567 | 5.8450 | 4.8775 | 4.8818 | H2 | 1.7550 | 1.7525 | 1.0899 | 2.9435 | 2.1703 | 2.8839 | 2.8810 | 4.3262 | 6.0518 | 5.2000 | 4.5606 | 4.8914 | H3 | 1.7365 | 1.7525 | 1.0980 | 2.9574 | 2.1606 | 2.8899 | 2.8915 | 4.3381 | 6.0686 | 5.2172 | 4.8977 | 4.5702 | C4 | 1.0904 | 1.0899 | 1.0980 | 2.2041 | 1.4926 | 2.7687 | 2.5093 | 3.9230 | 5.9091 | 4.9610 | 4.2632 | 4.2695 | H5 | 2.3854 | 2.9435 | 2.9574 | 2.2041 | 1.0907 | 3.0603 | 2.0798 | 2.7020 | 5.2522 | 4.1103 | 2.7604 | 2.7861 | C6 | 2.1536 | 2.1703 | 2.1606 | 1.4926 | 1.0907 | 2.1064 | 1.3294 | 2.5136 | 4.7789 | 3.7198 | 2.8434 | 2.8372 | H7 | 3.8148 | 2.8839 | 2.8899 | 2.7687 | 3.0603 | 2.1064 | 1.0881 | 2.2219 | 3.2695 | 2.5457 | 2.9420 | 2.9259 | C8 | 3.3951 | 2.8810 | 2.8915 | 2.5093 | 2.0798 | 1.3294 | 1.0881 | 1.5229 | 3.4684 | 2.4588 | 2.1567 | 2.1534 | C9 | 4.6645 | 4.3262 | 4.3381 | 3.9230 | 2.7020 | 2.5136 | 2.2219 | 1.5229 | 2.6271 | 1.4607 | 1.0884 | 1.0898 | N10 | 6.8567 | 6.0518 | 6.0686 | 5.9091 | 5.2522 | 4.7789 | 3.2695 | 3.4684 | 2.6271 | 1.1666 | 3.1503 | 3.1398 | C11 | 5.8450 | 5.2000 | 5.2172 | 4.9610 | 4.1103 | 3.7198 | 2.5457 | 2.4588 | 1.4607 | 1.1666 | 2.0780 | 2.0744 | H12 | 4.8775 | 4.5606 | 4.8977 | 4.2632 | 2.7604 | 2.8434 | 2.9420 | 2.1567 | 1.0884 | 3.1503 | 2.0780 | 1.7769 | H13 | 4.8818 | 4.8914 | 4.5702 | 4.2695 | 2.7861 | 2.8372 | 2.9259 | 2.1534 | 1.0898 | 3.1398 | 2.0744 | 1.7769 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 107.214 | H1 | C4 | H3 | 105.031 | |
H1 | C4 | C6 | 112.030 | H2 | C4 | H3 | 106.447 | |
H2 | C4 | C6 | 113.446 | H3 | C4 | C6 | 112.125 | |
C4 | C6 | H5 | 116.256 | C4 | C6 | C8 | 125.439 | |
H5 | C6 | C8 | 118.164 | C6 | C8 | H7 | 120.902 | |
C6 | C8 | C9 | 123.450 | H7 | C8 | C9 | 115.632 | |
C8 | C9 | C11 | 110.986 | C8 | C9 | H12 | 110.256 | |
C8 | C9 | H13 | 109.913 | C9 | C11 | N10 | 178.900 | |
C11 | C9 | H12 | 108.334 | C11 | C9 | H13 | 107.966 | |
H12 | C9 | H13 | 109.331 |