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 | C2h | 1Ag |
hartrees | |
---|---|
Energy at 0K | -156.742706 |
Energy at 298.15K | -156.750429 |
HF Energy | -156.150034 |
Nuclear repulsion energy | 115.650723 |
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 | 3170 | 3012 | 0.00 | |||
2 | A | 3158 | 3001 | 0.00 | |||
3 | A | 3065 | 2912 | 0.00 | |||
4 | A | 1736 | 1649 | 0.00 | |||
5 | A | 1513 | 1437 | 0.00 | |||
6 | A | 1428 | 1357 | 0.00 | |||
7 | A | 1329 | 1263 | 0.00 | |||
8 | A | 1181 | 1123 | 0.00 | |||
9 | A | 888 | 843 | 0.00 | |||
10 | A | 504 | 479 | 0.00 | |||
11 | A | 3138 | 2982 | 42.22 | |||
12 | A | 1497 | 1422 | 13.42 | |||
13 | A | 1079 | 1025 | 1.13 | |||
14 | A | 995 | 945 | 36.21 | |||
15 | A | 245 | 233 | 3.48 | |||
16 | A | 172 | 164 | 1.03 | |||
17 | A | 3139 | 2982 | 0.00 | |||
18 | A | 1497 | 1423 | 0.00 | |||
19 | A | 1063 | 1010 | 0.00 | |||
20 | A | 735 | 698 | 0.00 | |||
21 | A | 221 | 210 | 0.00 | |||
22 | A | 3176 | 3017 | 70.59 | |||
23 | A | 3157 | 3000 | 10.18 | |||
24 | A | 3064 | 2912 | 56.31 | |||
25 | A | 1519 | 1443 | 17.68 | |||
26 | A | 1428 | 1357 | 4.63 | |||
27 | A | 1330 | 1264 | 3.96 | |||
28 | A | 1105 | 1050 | 2.08 | |||
29 | A | 994 | 945 | 10.12 | |||
30 | A | 281 | 267 | 0.87 |
A | B | C |
---|---|---|
1.14945 | 0.12417 | 0.11694 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.329 | 0.584 | 0.000 |
C2 | -0.329 | -0.584 | 0.000 |
C3 | -0.329 | 1.933 | 0.000 |
C4 | 0.329 | -1.933 | 0.000 |
H5 | 1.420 | 0.568 | 0.000 |
H6 | -1.420 | -0.568 | 0.000 |
H7 | -1.419 | 1.836 | 0.000 |
H8 | 1.419 | -1.836 | 0.000 |
H9 | -0.037 | 2.514 | 0.882 |
H10 | -0.037 | 2.514 | -0.882 |
H11 | 0.037 | -2.514 | 0.882 |
H12 | 0.037 | -2.514 | -0.882 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3409 | 1.5018 | 2.5174 | 1.0908 | 2.0945 | 2.1502 | 2.6537 | 2.1534 | 2.1534 | 3.2343 | 3.2343 | C2 | 1.3409 | 2.5174 | 1.5018 | 2.0945 | 1.0908 | 2.6537 | 2.1502 | 3.2343 | 3.2343 | 2.1534 | 2.1534 | C3 | 1.5018 | 2.5174 | 3.9227 | 2.2196 | 2.7285 | 1.0936 | 4.1551 | 1.0954 | 1.0954 | 4.5489 | 4.5489 | C4 | 2.5174 | 1.5018 | 3.9227 | 2.7285 | 2.2196 | 4.1551 | 1.0936 | 4.5489 | 4.5489 | 1.0954 | 1.0954 | H5 | 1.0908 | 2.0945 | 2.2196 | 2.7285 | 3.0586 | 3.1093 | 2.4035 | 2.5865 | 2.5865 | 3.4909 | 3.4909 | H6 | 2.0945 | 1.0908 | 2.7285 | 2.2196 | 3.0586 | 2.4035 | 3.1093 | 3.4909 | 3.4909 | 2.5865 | 2.5865 | H7 | 2.1502 | 2.6537 | 1.0936 | 4.1551 | 3.1093 | 2.4035 | 4.6404 | 1.7737 | 1.7737 | 4.6711 | 4.6711 | H8 | 2.6537 | 2.1502 | 4.1551 | 1.0936 | 2.4035 | 3.1093 | 4.6404 | 4.6711 | 4.6711 | 1.7737 | 1.7737 | H9 | 2.1534 | 3.2343 | 1.0954 | 4.5489 | 2.5865 | 3.4909 | 1.7737 | 4.6711 | 1.7633 | 5.0287 | 5.3289 | H10 | 2.1534 | 3.2343 | 1.0954 | 4.5489 | 2.5865 | 3.4909 | 1.7737 | 4.6711 | 1.7633 | 5.3289 | 5.0287 | H11 | 3.2343 | 2.1534 | 4.5489 | 1.0954 | 3.4909 | 2.5865 | 4.6711 | 1.7737 | 5.0287 | 5.3289 | 1.7633 | H12 | 3.2343 | 2.1534 | 4.5489 | 1.0954 | 3.4909 | 2.5865 | 4.6711 | 1.7737 | 5.3289 | 5.0287 | 1.7633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 124.547 | C1 | C2 | H6 | 118.569 | |
C1 | C3 | H7 | 110.908 | C1 | C3 | H9 | 111.052 | |
C1 | C3 | H10 | 111.052 | C2 | C1 | C3 | 124.547 | |
C2 | C1 | H5 | 118.569 | C2 | C4 | H8 | 110.908 | |
C2 | C4 | H11 | 111.052 | C2 | C4 | H12 | 111.052 | |
C3 | C1 | H5 | 116.884 | C4 | C2 | H6 | 116.884 | |
H7 | C3 | H9 | 108.246 | H7 | C3 | H10 | 108.246 | |
H8 | C4 | H11 | 108.246 | H8 | C4 | H12 | 108.246 | |
H9 | C3 | H10 | 107.195 | H11 | C4 | H12 | 107.195 |