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 | -193.873229 |
Energy at 298.15K | |
HF Energy | -193.654233 |
Nuclear repulsion energy | 156.552633 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3273 | 3105 | 3.16 | |||
2 | A1 | 3250 | 3083 | 13.39 | |||
3 | A1 | 3063 | 2905 | 9.59 | |||
4 | A1 | 1580 | 1499 | 1.44 | |||
5 | A1 | 1469 | 1393 | 8.48 | |||
6 | A1 | 1433 | 1360 | 9.08 | |||
7 | A1 | 1151 | 1092 | 0.17 | |||
8 | A1 | 1034 | 981 | 0.03 | |||
9 | A1 | 944 | 896 | 8.74 | |||
10 | A1 | 818 | 776 | 0.03 | |||
11 | A2 | 1145 | 1086 | 0.00 | |||
12 | A2 | 939 | 891 | 0.00 | |||
13 | A2 | 712 | 675 | 0.00 | |||
14 | A2 | 517 | 491 | 0.00 | |||
15 | B1 | 3093 | 2935 | 10.80 | |||
16 | B1 | 945 | 897 | 7.22 | |||
17 | B1 | 942 | 894 | 11.49 | |||
18 | B1 | 689 | 654 | 61.58 | |||
19 | B1 | 347 | 329 | 9.26 | |||
20 | B2 | 3267 | 3100 | 24.90 | |||
21 | B2 | 3240 | 3074 | 3.80 | |||
22 | B2 | 1661 | 1576 | 0.50 | |||
23 | B2 | 1344 | 1275 | 1.02 | |||
24 | B2 | 1297 | 1231 | 1.64 | |||
25 | B2 | 1135 | 1077 | 1.65 | |||
26 | B2 | 992 | 941 | 10.23 | |||
27 | B2 | 819 | 777 | 5.75 |
A | B | C |
---|---|---|
0.28179 | 0.27472 | 0.14277 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.881 | 0.000 | 1.868 |
H2 | -0.881 | 0.000 | 1.868 |
H3 | 0.000 | 2.211 | 0.621 |
H4 | 0.000 | -2.211 | 0.621 |
H5 | 0.000 | 1.338 | -1.888 |
H6 | 0.000 | -1.338 | -1.888 |
C7 | 0.000 | 1.182 | 0.282 |
C8 | 0.000 | -1.182 | 0.282 |
C9 | 0.000 | 0.000 | 1.213 |
C10 | 0.000 | 0.735 | -0.989 |
C11 | 0.000 | -0.735 | -0.989 |
H1 | H2 | H3 | H4 | H5 | H6 | C7 | C8 | C9 | C10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7620 | 2.6867 | 2.6867 | 4.0837 | 4.0837 | 2.1653 | 2.1653 | 1.0975 | 3.0785 | 3.0785 | H2 | 1.7620 | 2.6867 | 2.6867 | 4.0837 | 4.0837 | 2.1653 | 2.1653 | 1.0975 | 3.0785 | 3.0785 | H3 | 2.6867 | 2.6867 | 4.4213 | 2.6564 | 4.3465 | 1.0826 | 3.4099 | 2.2887 | 2.1838 | 3.3567 | H4 | 2.6867 | 2.6867 | 4.4213 | 4.3465 | 2.6564 | 3.4099 | 1.0826 | 2.2887 | 3.3567 | 2.1838 | H5 | 4.0837 | 4.0837 | 2.6564 | 4.3465 | 2.6769 | 2.1761 | 3.3265 | 3.3782 | 1.0832 | 2.2601 | H6 | 4.0837 | 4.0837 | 4.3465 | 2.6564 | 2.6769 | 3.3265 | 2.1761 | 3.3782 | 2.2601 | 1.0832 | C7 | 2.1653 | 2.1653 | 1.0826 | 3.4099 | 2.1761 | 3.3265 | 2.3648 | 1.5050 | 1.3475 | 2.3004 | C8 | 2.1653 | 2.1653 | 3.4099 | 1.0826 | 3.3265 | 2.1761 | 2.3648 | 1.5050 | 2.3004 | 1.3475 | C9 | 1.0975 | 1.0975 | 2.2887 | 2.2887 | 3.3782 | 3.3782 | 1.5050 | 1.5050 | 2.3216 | 2.3216 | C10 | 3.0785 | 3.0785 | 2.1838 | 3.3567 | 1.0832 | 2.2601 | 1.3475 | 2.3004 | 2.3216 | 1.4699 | C11 | 3.0785 | 3.0785 | 3.3567 | 2.1838 | 2.2601 | 1.0832 | 2.3004 | 1.3475 | 2.3216 | 1.4699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C9 | H2 | 106.785 | H1 | C9 | C7 | 111.651 | |
H1 | C9 | C8 | 111.651 | H2 | C9 | C7 | 111.651 | |
H2 | C9 | C8 | 111.651 | H3 | C7 | C9 | 123.549 | |
H3 | C7 | C10 | 127.623 | H4 | C8 | C9 | 123.549 | |
H4 | C8 | C11 | 127.623 | H5 | C10 | C7 | 126.746 | |
H5 | C10 | C11 | 123.860 | H6 | C11 | C8 | 126.746 | |
H6 | C11 | C10 | 123.860 | C7 | C9 | C8 | 103.556 | |
C7 | C10 | C11 | 109.394 | C8 | C11 | C10 | 109.394 | |
C9 | C7 | C10 | 108.828 | C9 | C8 | C11 | 108.828 |