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 | -232.019936 |
Energy at 298.15K | -232.029448 |
Nuclear repulsion energy | 229.429441 |
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 | 3282 | 3148 | 8.34 | |||
2 | A1 | 3185 | 3056 | 5.93 | |||
3 | A1 | 3168 | 3039 | 26.28 | |||
4 | A1 | 3084 | 2959 | 34.91 | |||
5 | A1 | 1620 | 1554 | 0.33 | |||
6 | A1 | 1533 | 1471 | 0.92 | |||
7 | A1 | 1275 | 1223 | 5.16 | |||
8 | A1 | 1151 | 1104 | 1.94 | |||
9 | A1 | 1074 | 1031 | 0.03 | |||
10 | A1 | 1008 | 967 | 0.09 | |||
11 | A1 | 951 | 912 | 0.20 | |||
12 | A1 | 870 | 835 | 0.99 | |||
13 | A1 | 519 | 498 | 0.74 | |||
14 | A2 | 1251 | 1200 | 0.00 | |||
15 | A2 | 1123 | 1078 | 0.00 | |||
16 | A2 | 1090 | 1046 | 0.00 | |||
17 | A2 | 959 | 921 | 0.00 | |||
18 | A2 | 849 | 814 | 0.00 | |||
19 | A2 | 541 | 519 | 0.00 | |||
20 | B1 | 3163 | 3035 | 24.78 | |||
21 | B1 | 3075 | 2950 | 36.70 | |||
22 | B1 | 1505 | 1443 | 2.23 | |||
23 | B1 | 1236 | 1186 | 3.45 | |||
24 | B1 | 1003 | 962 | 5.80 | |||
25 | B1 | 831 | 797 | 8.12 | |||
26 | B1 | 724 | 694 | 55.64 | |||
27 | B1 | 470 | 451 | 9.39 | |||
28 | B2 | 3251 | 3119 | 3.52 | |||
29 | B2 | 3180 | 3051 | 52.80 | |||
30 | B2 | 1335 | 1281 | 21.63 | |||
31 | B2 | 1284 | 1232 | 0.33 | |||
32 | B2 | 1227 | 1177 | 12.78 | |||
33 | B2 | 1134 | 1088 | 3.16 | |||
34 | B2 | 920 | 883 | 0.01 | |||
35 | B2 | 841 | 807 | 7.91 | |||
36 | B2 | 741 | 711 | 0.89 |
A | B | C |
---|---|---|
0.19115 | 0.15484 | 0.14201 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.671 | 1.217 |
C2 | 0.000 | -0.671 | 1.217 |
C3 | 0.000 | -1.035 | -0.287 |
C4 | 0.000 | 1.035 | -0.287 |
C5 | 1.079 | 0.000 | -0.808 |
C6 | -1.079 | 0.000 | -0.808 |
H7 | 0.000 | 1.364 | 2.045 |
H8 | 0.000 | -1.364 | 2.045 |
H9 | 0.000 | -2.083 | -0.578 |
H10 | 0.000 | 2.083 | -0.578 |
H11 | 2.045 | 0.000 | -0.298 |
H12 | -2.045 | 0.000 | -0.298 |
H13 | -1.179 | 0.000 | -1.900 |
H14 | 1.179 | 0.000 | -1.900 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3417 | 2.2739 | 1.5468 | 2.3903 | 2.3903 | 1.0804 | 2.1970 | 3.2866 | 2.2832 | 2.6316 | 2.6316 | 3.3986 | 3.3986 | C2 | 1.3417 | 1.5468 | 2.2739 | 2.3903 | 2.3903 | 2.1970 | 1.0804 | 2.2832 | 3.2866 | 2.6316 | 2.6316 | 3.3986 | 3.3986 | C3 | 2.2739 | 1.5468 | 2.0704 | 1.5836 | 1.5836 | 3.3458 | 2.3552 | 1.0873 | 3.1316 | 2.2921 | 2.2921 | 2.2501 | 2.2501 | C4 | 1.5468 | 2.2739 | 2.0704 | 1.5836 | 1.5836 | 2.3552 | 3.3458 | 3.1316 | 1.0873 | 2.2921 | 2.2921 | 2.2501 | 2.2501 | C5 | 2.3903 | 2.3903 | 1.5836 | 1.5836 | 2.1582 | 3.3417 | 3.3417 | 2.3570 | 2.3570 | 1.0924 | 3.1655 | 2.5081 | 1.0961 | C6 | 2.3903 | 2.3903 | 1.5836 | 1.5836 | 2.1582 | 3.3417 | 3.3417 | 2.3570 | 2.3570 | 3.1655 | 1.0924 | 1.0961 | 2.5081 | H7 | 1.0804 | 2.1970 | 3.3458 | 2.3552 | 3.3417 | 3.3417 | 2.7277 | 4.3313 | 2.7198 | 3.3960 | 3.3960 | 4.3374 | 4.3374 | H8 | 2.1970 | 1.0804 | 2.3552 | 3.3458 | 3.3417 | 3.3417 | 2.7277 | 2.7198 | 4.3313 | 3.3960 | 3.3960 | 4.3374 | 4.3374 | H9 | 3.2866 | 2.2832 | 1.0873 | 3.1316 | 2.3570 | 2.3570 | 4.3313 | 2.7198 | 4.1657 | 2.9323 | 2.9323 | 2.7342 | 2.7342 | H10 | 2.2832 | 3.2866 | 3.1316 | 1.0873 | 2.3570 | 2.3570 | 2.7198 | 4.3313 | 4.1657 | 2.9323 | 2.9323 | 2.7342 | 2.7342 | H11 | 2.6316 | 2.6316 | 2.2921 | 2.2921 | 1.0924 | 3.1655 | 3.3960 | 3.3960 | 2.9323 | 2.9323 | 4.0900 | 3.5999 | 1.8209 | H12 | 2.6316 | 2.6316 | 2.2921 | 2.2921 | 3.1655 | 1.0924 | 3.3960 | 3.3960 | 2.9323 | 2.9323 | 4.0900 | 1.8209 | 3.5999 | H13 | 3.3986 | 3.3986 | 2.2501 | 2.2501 | 2.5081 | 1.0961 | 4.3374 | 4.3374 | 2.7342 | 2.7342 | 3.5999 | 1.8209 | 2.3580 | H14 | 3.3986 | 3.3986 | 2.2501 | 2.2501 | 1.0961 | 2.5081 | 4.3374 | 4.3374 | 2.7342 | 2.7342 | 1.8209 | 3.5999 | 2.3580 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 103.624 | C1 | C2 | H8 | 129.899 | |
C1 | C4 | C5 | 99.552 | C1 | C4 | C6 | 99.552 | |
C1 | C4 | H10 | 119.142 | C2 | C1 | C4 | 103.624 | |
C2 | C1 | H7 | 129.899 | C2 | C3 | C5 | 99.552 | |
C2 | C3 | C6 | 99.552 | C2 | C3 | H9 | 119.142 | |
C3 | C2 | H8 | 126.477 | C3 | C5 | C4 | 81.642 | |
C3 | C5 | H11 | 116.664 | C3 | C5 | H14 | 112.950 | |
C3 | C6 | C4 | 81.642 | C3 | C6 | H12 | 116.664 | |
C3 | C6 | H13 | 112.950 | C4 | C1 | H7 | 126.477 | |
C4 | C5 | H11 | 116.664 | C4 | C5 | H14 | 112.950 | |
C4 | C6 | H12 | 116.664 | C4 | C6 | H13 | 112.950 | |
C5 | C3 | C6 | 85.908 | C5 | C3 | H9 | 122.806 | |
C5 | C4 | C6 | 85.908 | C5 | C4 | H10 | 122.806 | |
C6 | C3 | H9 | 122.806 | C6 | C4 | H10 | 122.806 | |
H11 | C5 | H14 | 112.615 | H12 | C6 | H13 | 112.615 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.134 | |||
2 | C | -0.134 | |||
3 | C | -0.397 | |||
4 | C | -0.397 | |||
5 | C | -0.280 | |||
6 | C | -0.280 | |||
7 | H | 0.205 | |||
8 | H | 0.205 | |||
9 | H | 0.185 | |||
10 | H | 0.185 | |||
11 | H | 0.214 | |||
12 | H | 0.214 | |||
13 | H | 0.207 | |||
14 | H | 0.207 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.204 | 0.204 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 121.392 |
---|---|
(<r2>)1/2 | 11.018 |