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 | -172.972345 |
Energy at 298.15K | -172.980850 |
HF Energy | -172.149683 |
Nuclear repulsion energy | 125.936526 |
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' | 3550 | 3366 | 0.13 | |||
2 | A' | 3270 | 3101 | 14.24 | |||
3 | A' | 3196 | 3030 | 5.15 | |||
4 | A' | 3143 | 2980 | 36.99 | |||
5 | A' | 1686 | 1598 | 15.49 | |||
6 | A' | 1547 | 1467 | 17.24 | |||
7 | A' | 1450 | 1375 | 17.58 | |||
8 | A' | 1273 | 1207 | 0.73 | |||
9 | A' | 1207 | 1145 | 6.02 | |||
10 | A' | 1078 | 1022 | 13.65 | |||
11 | A' | 1038 | 984 | 4.79 | |||
12 | A' | 879 | 834 | 103.88 | |||
13 | A' | 836 | 792 | 38.57 | |||
14 | A' | 787 | 747 | 3.24 | |||
15 | A' | 413 | 392 | 5.42 | |||
16 | A" | 3626 | 3438 | 1.42 | |||
17 | A" | 3257 | 3088 | 0.18 | |||
18 | A" | 3187 | 3022 | 16.65 | |||
19 | A" | 1487 | 1410 | 2.16 | |||
20 | A" | 1296 | 1229 | 0.89 | |||
21 | A" | 1222 | 1159 | 0.25 | |||
22 | A" | 1164 | 1103 | 0.53 | |||
23 | A" | 1096 | 1039 | 1.20 | |||
24 | A" | 933 | 884 | 11.30 | |||
25 | A" | 862 | 818 | 3.45 | |||
26 | A" | 406 | 385 | 6.39 | |||
27 | A" | 271 | 257 | 29.83 |
A | B | C |
---|---|---|
0.55159 | 0.22720 | 0.19590 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.310 | 0.407 | 0.000 |
H2 | -1.257 | 0.931 | 0.000 |
N3 | 0.886 | 1.195 | 0.000 |
C4 | -0.310 | -0.886 | 0.749 |
C5 | -0.310 | -0.886 | -0.749 |
H6 | 0.924 | 1.783 | 0.816 |
H7 | 0.924 | 1.783 | -0.816 |
H8 | -1.207 | -1.173 | 1.269 |
H9 | -1.207 | -1.173 | -1.269 |
H10 | 0.597 | -1.164 | 1.258 |
H11 | 0.597 | -1.164 | -1.258 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0827 | 1.4318 | 1.4944 | 1.4944 | 2.0198 | 2.0198 | 2.2171 | 2.2171 | 2.2072 | 2.2072 | H2 | 1.0827 | 2.1599 | 2.1815 | 2.1815 | 2.4798 | 2.4798 | 2.4579 | 2.4579 | 3.0672 | 3.0672 | N3 | 1.4318 | 2.1599 | 2.5138 | 2.5138 | 1.0068 | 1.0068 | 3.4062 | 3.4062 | 2.6881 | 2.6881 | C4 | 1.4944 | 2.1815 | 2.5138 | 1.4983 | 2.9406 | 3.3306 | 1.0767 | 2.2278 | 1.0761 | 2.2196 | C5 | 1.4944 | 2.1815 | 2.5138 | 1.4983 | 3.3306 | 2.9406 | 2.2278 | 1.0767 | 2.2196 | 1.0761 | H6 | 2.0198 | 2.4798 | 1.0068 | 2.9406 | 3.3306 | 1.6323 | 3.6724 | 4.1989 | 2.9972 | 3.6179 | H7 | 2.0198 | 2.4798 | 1.0068 | 3.3306 | 2.9406 | 1.6323 | 4.1989 | 3.6724 | 3.6179 | 2.9972 | H8 | 2.2171 | 2.4579 | 3.4062 | 1.0767 | 2.2278 | 3.6724 | 4.1989 | 2.5388 | 1.8046 | 3.1052 | H9 | 2.2171 | 2.4579 | 3.4062 | 2.2278 | 1.0767 | 4.1989 | 3.6724 | 2.5388 | 3.1052 | 1.8046 | H10 | 2.2072 | 3.0672 | 2.6881 | 1.0761 | 2.2196 | 2.9972 | 3.6179 | 1.8046 | 3.1052 | 2.5151 | H11 | 2.2072 | 3.0672 | 2.6881 | 2.2196 | 1.0761 | 3.6179 | 2.9972 | 3.1052 | 1.8046 | 2.5151 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 110.628 | C1 | N3 | H7 | 110.628 | |
C1 | C4 | C5 | 59.913 | C1 | C4 | H8 | 118.251 | |
C1 | C4 | H10 | 117.408 | C1 | C5 | C4 | 59.913 | |
C1 | C5 | H9 | 118.251 | C1 | C5 | H11 | 117.408 | |
H2 | C1 | N3 | 117.732 | H2 | C1 | C4 | 114.731 | |
H2 | C1 | C5 | 114.731 | N3 | C1 | C4 | 118.407 | |
N3 | C1 | C5 | 118.407 | C4 | C1 | C5 | 60.174 | |
C4 | C5 | H9 | 118.893 | C4 | C5 | H11 | 118.194 | |
C5 | C4 | H8 | 118.893 | C5 | C4 | H10 | 118.194 | |
H6 | N3 | H7 | 108.317 | H8 | C4 | H10 | 113.912 | |
H9 | C5 | H11 | 113.912 |