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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.949372 |
Energy at 298.15K | -233.960989 |
HF Energy | -233.073056 |
Nuclear repulsion energy | 236.958979 |
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 | 3198 | 3039 | 37.64 | |||
2 | A | 3125 | 2970 | 37.82 | |||
3 | A | 3103 | 2948 | 0.61 | |||
4 | A | 3065 | 2912 | 21.18 | |||
5 | A | 3051 | 2899 | 0.00 | |||
6 | A | 1704 | 1619 | 2.06 | |||
7 | A | 1515 | 1440 | 1.70 | |||
8 | A | 1491 | 1416 | 0.18 | |||
9 | A | 1396 | 1326 | 0.00 | |||
10 | A | 1394 | 1325 | 0.19 | |||
11 | A | 1282 | 1218 | 0.54 | |||
12 | A | 1257 | 1195 | 0.03 | |||
13 | A | 1163 | 1105 | 0.10 | |||
14 | A | 1103 | 1048 | 0.01 | |||
15 | A | 1101 | 1046 | 0.09 | |||
16 | A | 978 | 929 | 0.00 | |||
17 | A | 930 | 884 | 0.80 | |||
18 | A | 852 | 809 | 0.01 | |||
19 | A | 830 | 788 | 0.87 | |||
20 | A | 496 | 471 | 0.03 | |||
21 | A | 406 | 386 | 0.01 | |||
22 | A | 283 | 269 | 0.03 | |||
23 | B | 3174 | 3016 | 6.40 | |||
24 | B | 3131 | 2975 | 48.15 | |||
25 | B | 3102 | 2948 | 57.63 | |||
26 | B | 3068 | 2915 | 22.89 | |||
27 | B | 3051 | 2899 | 60.13 | |||
28 | B | 1505 | 1430 | 5.27 | |||
29 | B | 1498 | 1424 | 7.63 | |||
30 | B | 1425 | 1354 | 0.04 | |||
31 | B | 1388 | 1319 | 1.46 | |||
32 | B | 1355 | 1287 | 1.18 | |||
33 | B | 1308 | 1243 | 1.94 | |||
34 | B | 1171 | 1112 | 5.41 | |||
35 | B | 1070 | 1017 | 3.24 | |||
36 | B | 1027 | 976 | 0.93 | |||
37 | B | 941 | 895 | 4.78 | |||
38 | B | 909 | 864 | 4.27 | |||
39 | B | 733 | 696 | 11.56 | |||
40 | B | 650 | 618 | 23.39 | |||
41 | B | 451 | 428 | 0.88 | |||
42 | B | 168 | 159 | 0.16 |
A | B | C |
---|---|---|
0.15896 | 0.15154 | 0.08584 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.129 | -0.660 | 1.298 |
C2 | 0.129 | 0.660 | 1.298 |
C3 | 0.266 | 1.477 | 0.039 |
C4 | -0.266 | -1.477 | 0.039 |
C5 | -0.266 | 0.717 | -1.179 |
C6 | 0.266 | -0.717 | -1.179 |
H7 | -0.243 | -1.176 | 2.250 |
H8 | 0.243 | 1.176 | 2.250 |
H9 | 1.323 | 1.737 | -0.117 |
H10 | -1.323 | -1.737 | -0.117 |
H11 | -0.269 | 2.427 | 0.158 |
H12 | 0.269 | -2.427 | 0.158 |
H13 | -1.363 | 0.688 | -1.132 |
H14 | 1.363 | -0.688 | -1.132 |
H15 | 0.009 | 1.238 | -2.103 |
H16 | -0.009 | -1.238 | -2.103 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3441 | 2.5113 | 1.5078 | 2.8376 | 2.5095 | 1.0889 | 2.1009 | 3.1395 | 2.1427 | 3.2932 | 2.1404 | 3.0406 | 2.8519 | 3.8971 | 3.4520 | C2 | 1.3441 | 1.5078 | 2.5113 | 2.5095 | 2.8376 | 2.1009 | 1.0889 | 2.1427 | 3.1395 | 2.1404 | 3.2932 | 2.8519 | 3.0406 | 3.4520 | 3.8971 | C3 | 2.5113 | 1.5078 | 3.0010 | 1.5309 | 2.5091 | 3.4910 | 2.2319 | 1.0996 | 3.5888 | 1.0970 | 3.9054 | 2.1556 | 2.6941 | 2.1699 | 3.4686 | C4 | 1.5078 | 2.5113 | 3.0010 | 2.5091 | 1.5309 | 2.2319 | 3.4910 | 3.5888 | 1.0996 | 3.9054 | 1.0970 | 2.6941 | 2.1556 | 3.4686 | 2.1699 | C5 | 2.8376 | 2.5095 | 1.5309 | 2.5091 | 1.5299 | 3.9172 | 3.4971 | 2.1667 | 2.8754 | 2.1708 | 3.4583 | 1.0978 | 2.1516 | 1.0955 | 2.1775 | C6 | 2.5095 | 2.8376 | 2.5091 | 1.5309 | 1.5299 | 3.4971 | 3.9172 | 2.8754 | 2.1667 | 3.4583 | 2.1708 | 2.1516 | 1.0978 | 2.1775 | 1.0955 | H7 | 1.0889 | 2.1009 | 3.4910 | 2.2319 | 3.9172 | 3.4971 | 2.4018 | 4.0675 | 2.6618 | 4.1662 | 2.4904 | 4.0209 | 3.7759 | 4.9838 | 4.3596 | H8 | 2.1009 | 1.0889 | 2.2319 | 3.4910 | 3.4971 | 3.9172 | 2.4018 | 2.6618 | 4.0675 | 2.4904 | 4.1662 | 3.7759 | 4.0209 | 4.3596 | 4.9838 | H9 | 3.1395 | 2.1427 | 1.0996 | 3.5888 | 2.1667 | 2.8754 | 4.0675 | 2.6618 | 4.3674 | 1.7567 | 4.3043 | 3.0570 | 2.6292 | 2.4327 | 3.8169 | H10 | 2.1427 | 3.1395 | 3.5888 | 1.0996 | 2.8754 | 2.1667 | 2.6618 | 4.0675 | 4.3674 | 4.3043 | 1.7567 | 2.6292 | 3.0570 | 3.8169 | 2.4327 | H11 | 3.2932 | 2.1404 | 1.0970 | 3.9054 | 2.1708 | 3.4583 | 4.1662 | 2.4904 | 1.7567 | 4.3043 | 4.8834 | 2.4262 | 3.7455 | 2.5697 | 4.3141 | H12 | 2.1404 | 3.2932 | 3.9054 | 1.0970 | 3.4583 | 2.1708 | 2.4904 | 4.1662 | 4.3043 | 1.7567 | 4.8834 | 3.7455 | 2.4262 | 4.3141 | 2.5697 | H13 | 3.0406 | 2.8519 | 2.1556 | 2.6941 | 1.0978 | 2.1516 | 4.0209 | 3.7759 | 3.0570 | 2.6292 | 2.4262 | 3.7455 | 3.0529 | 1.7681 | 2.5462 | H14 | 2.8519 | 3.0406 | 2.6941 | 2.1556 | 2.1516 | 1.0978 | 3.7759 | 4.0209 | 2.6292 | 3.0570 | 3.7455 | 2.4262 | 3.0529 | 2.5462 | 1.7681 | H15 | 3.8971 | 3.4520 | 2.1699 | 3.4686 | 1.0955 | 2.1775 | 4.9838 | 4.3596 | 2.4327 | 3.8169 | 2.5697 | 4.3141 | 1.7681 | 2.5462 | 2.4761 | H16 | 3.4520 | 3.8971 | 3.4686 | 2.1699 | 2.1775 | 1.0955 | 4.3596 | 4.9838 | 3.8169 | 2.4327 | 4.3141 | 2.5697 | 2.5462 | 1.7681 | 2.4761 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.322 | C1 | C2 | H8 | 119.055 | |
C1 | C4 | C6 | 111.348 | C1 | C4 | H10 | 109.533 | |
C1 | C4 | H12 | 109.499 | C2 | C1 | C4 | 123.322 | |
C2 | C1 | H7 | 119.055 | C2 | C3 | C5 | 111.348 | |
C2 | C3 | H9 | 109.533 | C2 | C3 | H11 | 109.499 | |
C3 | C2 | H8 | 117.623 | C3 | C5 | C6 | 110.123 | |
C3 | C5 | H13 | 109.065 | C3 | C5 | H15 | 110.319 | |
C4 | C1 | H7 | 117.623 | C4 | C6 | C5 | 110.123 | |
C4 | C6 | H14 | 109.065 | C4 | C6 | H16 | 110.319 | |
C5 | C3 | H9 | 109.824 | C5 | C3 | H11 | 110.300 | |
C5 | C6 | H14 | 108.827 | C5 | C6 | H16 | 110.992 | |
C6 | C4 | H10 | 109.824 | C6 | C4 | H12 | 110.300 | |
C6 | C5 | H13 | 108.827 | C6 | C5 | H15 | 110.992 | |
H9 | C3 | H11 | 106.203 | H10 | C4 | H12 | 106.203 | |
H13 | C5 | H15 | 107.443 | H14 | C6 | H16 | 107.443 |