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 | -233.518154 |
Energy at 298.15K | -233.529286 |
HF Energy | -233.518154 |
Nuclear repulsion energy |
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 | 3676 | 3604 | 6.36 | |||
2 | A | 3063 | 3003 | 59.75 | |||
3 | A | 3059 | 3000 | 22.90 | |||
4 | A | 3053 | 2993 | 76.00 | |||
5 | A | 3046 | 2986 | 27.73 | |||
6 | A | 3037 | 2977 | 31.43 | |||
7 | A | 2984 | 2926 | 40.97 | |||
8 | A | 2979 | 2921 | 14.89 | |||
9 | A | 2975 | 2917 | 31.51 | |||
10 | A | 2906 | 2849 | 65.55 | |||
11 | A | 1520 | 1490 | 10.18 | |||
12 | A | 1508 | 1478 | 3.79 | |||
13 | A | 1500 | 1471 | 1.15 | |||
14 | A | 1496 | 1467 | 3.25 | |||
15 | A | 1489 | 1460 | 0.70 | |||
16 | A | 1424 | 1396 | 19.76 | |||
17 | A | 1404 | 1377 | 22.84 | |||
18 | A | 1399 | 1371 | 4.70 | |||
19 | A | 1378 | 1351 | 1.70 | |||
20 | A | 1357 | 1330 | 5.47 | |||
21 | A | 1312 | 1286 | 1.79 | |||
22 | A | 1237 | 1213 | 14.15 | |||
23 | A | 1181 | 1158 | 1.63 | |||
24 | A | 1144 | 1121 | 3.85 | |||
25 | A | 1102 | 1081 | 5.48 | |||
26 | A | 1042 | 1021 | 116.29 | |||
27 | A | 959 | 941 | 0.56 | |||
28 | A | 933 | 915 | 7.04 | |||
29 | A | 921 | 903 | 0.25 | |||
30 | A | 892 | 875 | 7.53 | |||
31 | A | 802 | 786 | 6.45 | |||
32 | A | 482 | 473 | 7.47 | |||
33 | A | 417 | 409 | 3.19 | |||
34 | A | 359 | 352 | 13.55 | |||
35 | A | 314 | 308 | 96.99 | |||
36 | A | 263 | 258 | 3.07 | |||
37 | A | 245 | 240 | 18.91 | |||
38 | A | 218 | 214 | 0.63 | |||
39 | A | 113 | 111 | 3.58 |
A | B | C |
---|---|---|
0.24957 | 0.11560 | 0.08701 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.454 | 0.004 | -0.350 |
C2 | -0.783 | -0.701 | 0.236 |
C3 | 1.727 | -0.770 | 0.029 |
C4 | 0.537 | 1.469 | 0.106 |
O5 | -2.027 | -0.114 | -0.153 |
H6 | 0.343 | -0.010 | -1.448 |
H7 | 1.680 | -1.814 | -0.318 |
H8 | 2.619 | -0.306 | -0.415 |
H9 | 1.867 | -0.785 | 1.122 |
H10 | -0.344 | 2.044 | -0.217 |
H11 | 0.611 | 1.535 | 1.204 |
H12 | 1.423 | 1.965 | -0.317 |
H13 | -0.826 | -1.738 | -0.129 |
H14 | -0.689 | -0.744 | 1.340 |
H15 | -2.074 | 0.756 | 0.280 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5398 | 1.5370 | 1.5367 | 2.4919 | 1.1032 | 2.1926 | 2.1882 | 2.1876 | 2.1946 | 2.1877 | 2.1880 | 2.1727 | 2.1736 | 2.7115 | C2 | 1.5398 | 2.5193 | 2.5435 | 1.4299 | 2.1402 | 2.7590 | 3.4866 | 2.7957 | 2.8165 | 2.8074 | 3.5045 | 1.0996 | 1.1095 | 1.9470 | C3 | 1.5370 | 2.5193 | 2.5361 | 3.8153 | 2.1616 | 1.1006 | 1.0998 | 1.1019 | 3.5021 | 2.8175 | 2.7739 | 2.7345 | 2.7490 | 4.1029 | C4 | 1.5367 | 2.5435 | 2.5361 | 3.0246 | 2.1542 | 3.5013 | 2.7846 | 2.8066 | 1.1006 | 1.1028 | 1.0997 | 3.4922 | 2.8148 | 2.7122 | O5 | 2.4919 | 1.4299 | 3.8153 | 3.0246 | 2.7029 | 4.0821 | 4.6579 | 4.1524 | 2.7372 | 3.3942 | 4.0312 | 2.0206 | 2.1021 | 0.9725 | H6 | 1.1032 | 2.1402 | 2.1616 | 2.1542 | 2.7029 | 2.5133 | 2.5169 | 3.0863 | 2.4915 | 3.0812 | 2.5195 | 2.4681 | 3.0624 | 3.0681 | H7 | 2.1926 | 2.7590 | 1.1006 | 3.5013 | 4.0821 | 2.5133 | 1.7791 | 1.7793 | 4.3573 | 3.8303 | 3.7877 | 2.5144 | 3.0835 | 4.5882 | H8 | 2.1882 | 3.4866 | 1.0998 | 2.7846 | 4.6579 | 2.5169 | 1.7791 | 1.7769 | 3.7867 | 3.1690 | 2.5689 | 3.7420 | 3.7708 | 4.8614 | H9 | 2.1876 | 2.7957 | 1.1019 | 2.8066 | 4.1524 | 3.0863 | 1.7793 | 1.7769 | 3.8313 | 2.6388 | 3.1353 | 3.1184 | 2.5659 | 4.3141 | H10 | 2.1946 | 2.8165 | 3.5021 | 1.1006 | 2.7372 | 2.4915 | 4.3573 | 3.7867 | 3.8313 | 1.7861 | 1.7710 | 3.8133 | 3.2116 | 2.2130 | H11 | 2.1877 | 2.8074 | 2.8175 | 1.1028 | 3.3942 | 3.0812 | 3.8303 | 3.1690 | 2.6388 | 1.7861 | 1.7774 | 3.8146 | 2.6269 | 2.9443 | H12 | 2.1880 | 3.5045 | 2.7739 | 1.0997 | 4.0312 | 2.5195 | 3.7877 | 2.5689 | 3.1353 | 1.7710 | 1.7774 | 4.3365 | 3.8139 | 3.7474 | H13 | 2.1727 | 1.0996 | 2.7345 | 3.4922 | 2.0206 | 2.4681 | 2.5144 | 3.7420 | 3.1184 | 3.8133 | 3.8146 | 4.3365 | 1.7789 | 2.8183 | H14 | 2.1736 | 1.1095 | 2.7490 | 2.8148 | 2.1021 | 3.0624 | 3.0835 | 3.7708 | 2.5659 | 3.2116 | 2.6269 | 3.8139 | 1.7789 | 2.3001 | H15 | 2.7115 | 1.9470 | 4.1029 | 2.7122 | 0.9725 | 3.0681 | 4.5882 | 4.8614 | 4.3141 | 2.2130 | 2.9443 | 3.7474 | 2.8183 | 2.3001 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.027 | C1 | C2 | H13 | 109.341 | |
C1 | C2 | H14 | 108.966 | C1 | C3 | H7 | 111.382 | |
C1 | C3 | H8 | 111.110 | C1 | C3 | H9 | 110.945 | |
C1 | C4 | H10 | 111.414 | C1 | C4 | H11 | 110.897 | |
C1 | C4 | H12 | 111.057 | C2 | C1 | C3 | 110.249 | |
C2 | C1 | C4 | 111.436 | C2 | C1 | H6 | 106.811 | |
C2 | O5 | H15 | 107.648 | C3 | C1 | C4 | 111.234 | |
C3 | C1 | H6 | 108.754 | C4 | C1 | H6 | 108.199 | |
O5 | C2 | H13 | 105.669 | O5 | C2 | H14 | 111.567 | |
H7 | C3 | H8 | 107.844 | H7 | C3 | H9 | 107.775 | |
H8 | C3 | H9 | 107.618 | H10 | C4 | H11 | 108.302 | |
H10 | C4 | H12 | 107.383 | H11 | C4 | H12 | 107.624 | |
H13 | C2 | H14 | 106.982 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.091 | |||
2 | C | -0.044 | |||
3 | C | -0.461 | |||
4 | C | -0.471 | |||
5 | O | -0.603 | |||
6 | H | 0.142 | |||
7 | H | 0.149 | |||
8 | H | 0.150 | |||
9 | H | 0.144 | |||
10 | H | 0.141 | |||
11 | H | 0.142 | |||
12 | H | 0.154 | |||
13 | H | 0.147 | |||
14 | H | 0.115 | |||
15 | H | 0.387 |
x | y | z | Total | |
---|---|---|---|---|
1.171 | 0.782 | 0.793 | 1.616 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.556 | -0.186 | 0.005 |
y | -0.186 | 7.428 | 0.063 |
z | 0.005 | 0.063 | 6.428 |
<r2> | 146.182 |
---|---|
(<r2>)1/2 | 12.091 |