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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -272.223501 |
Energy at 298.15K | -272.235763 |
HF Energy | -272.008024 |
Nuclear repulsion energy | 305.680381 |
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' | 3259 | 3259 | 23.34 | |||
2 | A' | 3154 | 3154 | 13.87 | |||
3 | A' | 3150 | 3150 | 49.38 | |||
4 | A' | 3144 | 3144 | 35.29 | |||
5 | A' | 3088 | 3088 | 50.60 | |||
6 | A' | 3079 | 3079 | 35.38 | |||
7 | A' | 1632 | 1632 | 0.90 | |||
8 | A' | 1571 | 1571 | 0.81 | |||
9 | A' | 1546 | 1546 | 3.31 | |||
10 | A' | 1367 | 1367 | 0.16 | |||
11 | A' | 1330 | 1330 | 0.70 | |||
12 | A' | 1219 | 1219 | 0.43 | |||
13 | A' | 1178 | 1178 | 5.54 | |||
14 | A' | 1147 | 1147 | 0.77 | |||
15 | A' | 1070 | 1070 | 1.86 | |||
16 | A' | 992 | 992 | 0.46 | |||
17 | A' | 952 | 952 | 1.55 | |||
18 | A' | 917 | 917 | 1.49 | |||
19 | A' | 893 | 893 | 7.58 | |||
20 | A' | 844 | 844 | 0.74 | |||
21 | A' | 791 | 791 | 1.20 | |||
22 | A' | 746 | 746 | 44.76 | |||
23 | A' | 484 | 484 | 1.06 | |||
24 | A' | 393 | 393 | 2.38 | |||
25 | A" | 3230 | 3230 | 9.84 | |||
26 | A" | 3147 | 3147 | 71.55 | |||
27 | A" | 3127 | 3127 | 2.44 | |||
28 | A" | 3074 | 3074 | 28.09 | |||
29 | A" | 1554 | 1554 | 1.01 | |||
30 | A" | 1393 | 1393 | 8.98 | |||
31 | A" | 1343 | 1343 | 0.03 | |||
32 | A" | 1336 | 1336 | 0.07 | |||
33 | A" | 1322 | 1322 | 1.62 | |||
34 | A" | 1271 | 1271 | 0.47 | |||
35 | A" | 1202 | 1202 | 0.11 | |||
36 | A" | 1170 | 1170 | 0.34 | |||
37 | A" | 1085 | 1085 | 0.76 | |||
38 | A" | 989 | 989 | 0.00 | |||
39 | A" | 960 | 960 | 1.04 | |||
40 | A" | 932 | 932 | 2.44 | |||
41 | A" | 844 | 844 | 2.24 | |||
42 | A" | 810 | 810 | 1.98 | |||
43 | A" | 687 | 687 | 0.39 | |||
44 | A" | 493 | 493 | 0.12 | |||
45 | A" | 256 | 256 | 0.03 |
A | B | C |
---|---|---|
0.12959 | 0.11263 | 0.09880 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.140 | 0.795 | 0.000 |
C2 | 0.222 | 0.250 | 1.136 |
C3 | 0.222 | 0.250 | -1.136 |
C4 | -1.132 | 0.797 | 0.676 |
C5 | -1.132 | 0.797 | -0.676 |
C6 | 0.222 | -1.288 | 0.785 |
C7 | 0.222 | -1.288 | -0.785 |
H8 | 1.210 | 1.887 | 0.000 |
H9 | 2.144 | 0.354 | 0.000 |
H10 | 0.509 | 0.477 | 2.164 |
H11 | 0.509 | 0.477 | -2.164 |
H12 | -1.959 | 1.031 | 1.336 |
H13 | -1.959 | 1.031 | -1.336 |
H14 | 1.122 | -1.770 | 1.182 |
H15 | 1.122 | -1.770 | -1.182 |
H16 | -0.648 | -1.798 | 1.207 |
H17 | -0.648 | -1.798 | -1.207 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5593 | 1.5593 | 2.3702 | 2.3702 | 2.4078 | 2.4078 | 1.0934 | 1.0962 | 2.2766 | 2.2766 | 3.3829 | 3.3829 | 2.8249 | 2.8249 | 3.3732 | 3.3732 | C2 | 1.5593 | 2.2725 | 1.5313 | 2.3274 | 1.5770 | 2.4603 | 2.2242 | 2.2346 | 1.0911 | 3.3206 | 2.3255 | 3.3882 | 2.2119 | 3.2036 | 2.2257 | 3.2310 | C3 | 1.5593 | 2.2725 | 2.3274 | 1.5313 | 2.4603 | 1.5770 | 2.2242 | 2.2346 | 3.3206 | 1.0911 | 3.3882 | 2.3255 | 3.2036 | 2.2119 | 3.2310 | 2.2257 | C4 | 2.3702 | 1.5313 | 2.3274 | 1.3518 | 2.4882 | 2.8831 | 2.6699 | 3.3735 | 2.2381 | 3.2955 | 1.0838 | 2.1878 | 3.4538 | 3.8889 | 2.6922 | 3.2421 | C5 | 2.3702 | 2.3274 | 1.5313 | 1.3518 | 2.8831 | 2.4882 | 2.6699 | 3.3735 | 3.2955 | 2.2381 | 2.1878 | 1.0838 | 3.8889 | 3.4538 | 3.2421 | 2.6922 | C6 | 2.4078 | 1.5770 | 2.4603 | 2.4882 | 2.8831 | 1.5692 | 3.4158 | 2.6464 | 2.2581 | 3.4484 | 3.2306 | 3.8249 | 1.0959 | 2.2157 | 1.0937 | 2.2325 | C7 | 2.4078 | 2.4603 | 1.5770 | 2.8831 | 2.4882 | 1.5692 | 3.4158 | 2.6464 | 3.4484 | 2.2581 | 3.8249 | 3.2306 | 2.2157 | 1.0959 | 2.2325 | 1.0937 | H8 | 1.0934 | 2.2242 | 2.2242 | 2.6699 | 2.6699 | 3.4158 | 3.4158 | 1.7942 | 2.6762 | 2.6762 | 3.5441 | 3.5441 | 3.8441 | 3.8441 | 4.2993 | 4.2993 | H9 | 1.0962 | 2.2346 | 2.2346 | 3.3735 | 3.3735 | 2.6464 | 2.6464 | 1.7942 | 2.7148 | 2.7148 | 4.3673 | 4.3673 | 2.6369 | 2.6369 | 3.7258 | 3.7258 | H10 | 2.2766 | 1.0911 | 3.3206 | 2.2381 | 3.2955 | 2.2581 | 3.4484 | 2.6762 | 2.7148 | 4.3283 | 2.6615 | 4.3184 | 2.5282 | 4.0769 | 2.7256 | 4.2281 | H11 | 2.2766 | 3.3206 | 1.0911 | 3.2955 | 2.2381 | 3.4484 | 2.2581 | 2.6762 | 2.7148 | 4.3283 | 4.3184 | 2.6615 | 4.0769 | 2.5282 | 4.2281 | 2.7256 | H12 | 3.3829 | 2.3255 | 3.3882 | 1.0838 | 2.1878 | 3.2306 | 3.8249 | 3.5441 | 4.3673 | 2.6615 | 4.3184 | 2.6719 | 4.1671 | 4.8662 | 3.1199 | 4.0229 | H13 | 3.3829 | 3.3882 | 2.3255 | 2.1878 | 1.0838 | 3.8249 | 3.2306 | 3.5441 | 4.3673 | 4.3184 | 2.6615 | 2.6719 | 4.8662 | 4.1671 | 4.0229 | 3.1199 | H14 | 2.8249 | 2.2119 | 3.2036 | 3.4538 | 3.8889 | 1.0959 | 2.2157 | 3.8441 | 2.6369 | 2.5282 | 4.0769 | 4.1671 | 4.8662 | 2.3633 | 1.7711 | 2.9735 | H15 | 2.8249 | 3.2036 | 2.2119 | 3.8889 | 3.4538 | 2.2157 | 1.0959 | 3.8441 | 2.6369 | 4.0769 | 2.5282 | 4.8662 | 4.1671 | 2.3633 | 2.9735 | 1.7711 | H16 | 3.3732 | 2.2257 | 3.2310 | 2.6922 | 3.2421 | 1.0937 | 2.2325 | 4.2993 | 3.7258 | 2.7256 | 4.2281 | 3.1199 | 4.0229 | 1.7711 | 2.9735 | 2.4139 | H17 | 3.3732 | 3.2310 | 2.2257 | 3.2421 | 2.6922 | 2.2325 | 1.0937 | 4.2993 | 3.7258 | 4.2281 | 2.7256 | 4.0229 | 3.1199 | 2.9735 | 1.7711 | 2.4139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 100.151 | C1 | C2 | C6 | 100.297 | |
C1 | C2 | H10 | 117.310 | C1 | C3 | C5 | 100.151 | |
C1 | C3 | C7 | 100.297 | C1 | C3 | H11 | 117.310 | |
C2 | C1 | C3 | 93.553 | C2 | C1 | H8 | 112.772 | |
C2 | C1 | H9 | 113.452 | C2 | C4 | C5 | 107.495 | |
C2 | C4 | H12 | 124.675 | C2 | C6 | C7 | 102.885 | |
C2 | C6 | H14 | 110.400 | C2 | C6 | H16 | 111.615 | |
C3 | C1 | H8 | 112.772 | C3 | C1 | H9 | 113.452 | |
C3 | C5 | C4 | 107.495 | C3 | C5 | H13 | 124.675 | |
C3 | C7 | C6 | 102.885 | C3 | C7 | H15 | 110.400 | |
C3 | C7 | H17 | 111.615 | C4 | C2 | C6 | 106.348 | |
C4 | C2 | H10 | 116.176 | C4 | C5 | H13 | 127.517 | |
C5 | C3 | C7 | 106.348 | C5 | C3 | H11 | 116.176 | |
C5 | C4 | H12 | 127.517 | C6 | C2 | H10 | 114.406 | |
C6 | C7 | H15 | 111.242 | C6 | C7 | H17 | 112.717 | |
C7 | C3 | H11 | 114.406 | C7 | C6 | H14 | 111.242 | |
C7 | C6 | H16 | 112.717 | H8 | C1 | H9 | 110.055 | |
H14 | C6 | H16 | 107.971 | H15 | C7 | H17 | 107.971 |