Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -541.788583 |
Energy at 298.15K | |
HF Energy | -541.788583 |
Nuclear repulsion energy | 813.025659 |
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 | 3224 | 3224 | 17.15 | |||
2 | A | 3211 | 3211 | 7.59 | |||
3 | A | 3202 | 3202 | 11.76 | |||
4 | A | 3192 | 3192 | 0.25 | |||
5 | A | 3181 | 3181 | 14.77 | |||
6 | A | 3102 | 3102 | 19.24 | |||
7 | A | 3058 | 3058 | 39.76 | |||
8 | A | 1682 | 1682 | 2.08 | |||
9 | A | 1658 | 1658 | 0.35 | |||
10 | A | 1544 | 1544 | 11.81 | |||
11 | A | 1501 | 1501 | 0.26 | |||
12 | A | 1496 | 1496 | 5.44 | |||
13 | A | 1370 | 1370 | 1.66 | |||
14 | A | 1354 | 1354 | 0.17 | |||
15 | A | 1334 | 1334 | 0.06 | |||
16 | A | 1250 | 1250 | 1.10 | |||
17 | A | 1227 | 1227 | 1.90 | |||
18 | A | 1216 | 1216 | 1.14 | |||
19 | A | 1190 | 1190 | 0.00 | |||
20 | A | 1123 | 1123 | 3.38 | |||
21 | A | 1066 | 1066 | 1.74 | |||
22 | A | 1028 | 1028 | 0.11 | |||
23 | A | 1023 | 1023 | 0.02 | |||
24 | A | 1010 | 1010 | 0.11 | |||
25 | A | 984 | 984 | 0.00 | |||
26 | A | 967 | 967 | 0.40 | |||
27 | A | 939 | 939 | 0.17 | |||
28 | A | 881 | 881 | 0.07 | |||
29 | A | 793 | 793 | 3.08 | |||
30 | A | 771 | 771 | 0.72 | |||
31 | A | 729 | 729 | 4.91 | |||
32 | A | 636 | 636 | 0.03 | |||
33 | A | 550 | 550 | 2.03 | |||
34 | A | 498 | 498 | 0.12 | |||
35 | A | 420 | 420 | 0.00 | |||
36 | A | 382 | 382 | 0.07 | |||
37 | A | 239 | 239 | 0.23 | |||
38 | A | 120 | 120 | 0.02 | |||
39 | A | 54 | 54 | 0.00 | |||
40 | A | 30 | 30 | 0.00 | |||
41 | B | 3224 | 3224 | 13.48 | |||
42 | B | 3211 | 3211 | 53.79 | |||
43 | B | 3202 | 3202 | 2.12 | |||
44 | B | 3192 | 3192 | 4.82 | |||
45 | B | 3181 | 3181 | 1.85 | |||
46 | B | 3113 | 3113 | 27.14 | |||
47 | B | 3053 | 3053 | 17.50 | |||
48 | B | 1681 | 1681 | 5.86 | |||
49 | B | 1659 | 1659 | 1.22 | |||
50 | B | 1545 | 1545 | 10.01 | |||
51 | B | 1499 | 1499 | 11.19 | |||
52 | B | 1492 | 1492 | 8.00 | |||
53 | B | 1379 | 1379 | 7.23 | |||
54 | B | 1361 | 1361 | 0.45 | |||
55 | B | 1346 | 1346 | 0.27 | |||
56 | B | 1234 | 1234 | 1.25 | |||
57 | B | 1216 | 1216 | 0.26 | |||
58 | B | 1191 | 1191 | 0.09 | |||
59 | B | 1170 | 1170 | 1.52 | |||
60 | B | 1107 | 1107 | 7.22 | |||
61 | B | 1065 | 1065 | 2.84 | |||
62 | B | 1024 | 1024 | 0.59 | |||
63 | B | 1012 | 1012 | 0.74 | |||
64 | B | 985 | 985 | 0.37 | |||
65 | B | 969 | 969 | 6.09 | |||
66 | B | 918 | 918 | 0.24 | |||
67 | B | 880 | 880 | 0.06 | |||
68 | B | 791 | 791 | 15.61 | |||
69 | B | 784 | 784 | 25.04 | |||
70 | B | 728 | 728 | 54.82 | |||
71 | B | 637 | 637 | 0.26 | |||
72 | B | 600 | 600 | 11.48 | |||
73 | B | 519 | 519 | 8.29 | |||
74 | B | 419 | 419 | 0.14 | |||
75 | B | 371 | 371 | 0.02 | |||
76 | B | 332 | 332 | 0.35 | |||
77 | B | 123 | 123 | 0.80 | |||
78 | B | 31 | 31 | 0.17 |
A | B | C |
---|---|---|
0.04308 | 0.01610 | 0.01367 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.694 | -1.508 | -1.512 |
C2 | 1.694 | 1.508 | -1.512 |
C3 | 1.528 | 0.697 | -0.397 |
C4 | 0.711 | 3.346 | -0.319 |
C5 | -1.286 | -2.836 | -1.477 |
C6 | 1.286 | 2.836 | -1.477 |
C7 | -1.528 | -0.697 | -0.397 |
C8 | -0.711 | -3.346 | -0.319 |
C9 | -0.952 | -1.197 | 0.770 |
C10 | 0.952 | 1.197 | 0.770 |
C11 | 0.546 | 2.530 | 0.793 |
C12 | -0.546 | -2.530 | 0.793 |
C13 | -0.711 | -0.304 | 1.961 |
C14 | 0.711 | 0.304 | 1.961 |
H15 | -2.143 | -1.101 | -2.411 |
H16 | 2.143 | 1.101 | -2.411 |
H17 | -1.417 | -3.470 | -2.346 |
H18 | 1.417 | 3.470 | -2.346 |
H19 | -1.834 | 0.344 | -0.434 |
H20 | 1.834 | -0.344 | -0.434 |
H21 | 0.392 | 4.382 | -0.281 |
H22 | -0.392 | -4.382 | -0.281 |
H23 | 0.097 | 2.934 | 1.696 |
H24 | -0.097 | -2.934 | 1.696 |
H25 | 1.443 | -0.510 | 1.972 |
H26 | -1.443 | 0.510 | 1.972 |
H27 | -0.847 | -0.873 | 2.886 |
H28 | 0.847 | 0.873 | 2.886 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 4.5370 | 4.0609 | 5.5469 | 1.3892 | 5.2683 | 1.3888 | 2.4014 | 2.4195 | 4.4193 | 5.1618 | 2.7705 | 3.8044 | 4.5964 | 1.0847 | 4.7267 | 2.1502 | 5.9301 | 2.1474 | 3.8692 | 6.3689 | 3.3868 | 5.7650 | 3.8572 | 4.7929 | 4.0336 | 4.5240 | 5.6102 | C2 | 4.5370 | 1.3888 | 2.4014 | 5.2683 | 1.3892 | 4.0609 | 5.5469 | 4.4193 | 2.4195 | 2.7705 | 5.1618 | 4.5964 | 3.8044 | 4.7267 | 1.0847 | 5.9301 | 2.1502 | 3.8692 | 2.1474 | 3.3868 | 6.3689 | 3.8572 | 5.7650 | 4.0336 | 4.7929 | 5.6102 | 4.5240 | C3 | 4.0609 | 1.3888 | 2.7728 | 4.6439 | 2.4077 | 3.3588 | 4.6219 | 3.3318 | 1.3936 | 2.3958 | 4.0169 | 3.4016 | 2.5256 | 4.5570 | 2.1448 | 5.4628 | 3.3916 | 3.3809 | 1.0857 | 3.8576 | 5.4311 | 3.3812 | 4.4952 | 2.6596 | 3.8037 | 4.3457 | 3.3577 | C4 | 5.5469 | 2.4014 | 2.7728 | 6.5982 | 1.3898 | 4.6219 | 6.8407 | 4.9586 | 2.4210 | 1.3887 | 6.1111 | 4.5321 | 3.8007 | 5.6826 | 3.3867 | 7.4227 | 2.1503 | 3.9373 | 3.8584 | 1.0849 | 7.8061 | 2.1467 | 6.6445 | 4.5442 | 4.2337 | 5.5228 | 4.0504 | C5 | 1.3892 | 5.2683 | 4.6439 | 6.5982 | 6.2274 | 2.4077 | 1.3898 | 2.8006 | 5.1303 | 6.1077 | 2.4067 | 4.3072 | 5.0657 | 2.1490 | 5.3036 | 1.0845 | 6.9160 | 3.3906 | 4.1274 | 7.5060 | 2.1496 | 6.7283 | 3.3900 | 4.9744 | 4.8070 | 4.8041 | 6.1109 | C6 | 5.2683 | 1.3892 | 2.4077 | 1.3898 | 6.2274 | 4.6439 | 6.5982 | 5.1303 | 2.8006 | 2.4067 | 6.1077 | 5.0657 | 4.3072 | 5.3036 | 2.1490 | 6.9160 | 1.0845 | 4.1274 | 3.3906 | 2.1496 | 7.5060 | 3.3900 | 6.7283 | 4.8070 | 4.9744 | 6.1109 | 4.8041 | C7 | 1.3888 | 4.0609 | 3.3588 | 4.6219 | 2.4077 | 4.6439 | 2.7728 | 1.3936 | 3.3318 | 4.0169 | 2.3958 | 2.5256 | 3.4016 | 2.1448 | 4.5570 | 3.3916 | 5.4628 | 1.0857 | 3.3809 | 5.4311 | 3.8576 | 4.4952 | 3.3812 | 3.8037 | 2.6596 | 3.3577 | 4.3457 | C8 | 2.4014 | 5.5469 | 4.6219 | 6.8407 | 1.3898 | 6.5982 | 2.7728 | 2.4210 | 4.9586 | 6.1111 | 1.3887 | 3.8007 | 4.5321 | 3.3867 | 5.6826 | 2.1503 | 7.4227 | 3.8584 | 3.9373 | 7.8061 | 1.0849 | 6.6445 | 2.1467 | 4.2337 | 4.5442 | 4.0504 | 5.5228 | C9 | 2.4195 | 4.4193 | 3.3318 | 4.9586 | 2.8006 | 5.1303 | 1.3936 | 2.4210 | 3.0593 | 4.0175 | 1.3941 | 1.5075 | 2.5371 | 3.3982 | 4.9982 | 3.8852 | 6.0918 | 2.1448 | 3.1531 | 5.8341 | 3.4004 | 4.3617 | 2.1466 | 2.7662 | 2.1444 | 2.1437 | 3.4645 | C10 | 4.4193 | 2.4195 | 1.3936 | 2.4210 | 5.1303 | 2.8006 | 3.3318 | 4.9586 | 3.0593 | 1.3941 | 4.0175 | 2.5371 | 1.5075 | 4.9982 | 3.3982 | 6.0918 | 3.8852 | 3.1531 | 2.1448 | 3.4004 | 5.8341 | 2.1466 | 4.3617 | 2.1444 | 2.7662 | 3.4645 | 2.1437 | C11 | 5.1618 | 2.7705 | 2.3958 | 1.3887 | 6.1077 | 2.4067 | 4.0169 | 6.1111 | 4.0175 | 1.3941 | 5.1775 | 3.3135 | 2.5189 | 5.5395 | 3.8552 | 7.0513 | 3.3906 | 3.4575 | 3.3800 | 2.1460 | 7.0580 | 1.0867 | 5.5759 | 3.3819 | 3.0703 | 4.2319 | 2.6867 | C12 | 2.7705 | 5.1618 | 4.0169 | 6.1111 | 2.4067 | 6.1077 | 2.3958 | 1.3887 | 1.3941 | 4.0175 | 5.1775 | 2.5189 | 3.3135 | 3.8552 | 5.5395 | 3.3906 | 7.0513 | 3.3800 | 3.4575 | 7.0580 | 2.1460 | 5.5759 | 1.0867 | 3.0703 | 3.3819 | 2.6867 | 4.2319 | C13 | 3.8044 | 4.5964 | 3.4016 | 4.5321 | 4.3072 | 5.0657 | 2.5256 | 3.8007 | 1.5075 | 2.5371 | 3.3135 | 2.5189 | 1.5461 | 4.6690 | 5.4066 | 5.3916 | 6.1093 | 2.7230 | 3.4942 | 5.3106 | 4.6639 | 3.3481 | 2.7132 | 2.1632 | 1.0953 | 1.0953 | 2.1610 | C14 | 4.5964 | 3.8044 | 2.5256 | 3.8007 | 5.0657 | 4.3072 | 3.4016 | 4.5321 | 2.5371 | 1.5075 | 2.5189 | 3.3135 | 1.5461 | 5.4066 | 4.6690 | 6.1093 | 5.3916 | 3.4942 | 2.7230 | 4.6639 | 5.3106 | 2.7132 | 3.3481 | 1.0953 | 2.1632 | 2.1610 | 1.0953 | H15 | 1.0847 | 4.7267 | 4.5570 | 5.6826 | 2.1490 | 5.3036 | 2.1448 | 3.3867 | 3.3982 | 4.9982 | 5.5395 | 3.8552 | 4.6690 | 5.4066 | 4.8183 | 2.4794 | 5.7944 | 2.4684 | 4.5060 | 6.4051 | 4.2863 | 6.1781 | 4.9419 | 5.6935 | 4.7217 | 5.4589 | 6.3955 | H16 | 4.7267 | 1.0847 | 2.1448 | 3.3867 | 5.3036 | 2.1490 | 4.5570 | 5.6826 | 4.9982 | 3.3982 | 3.8552 | 5.5395 | 5.4066 | 4.6690 | 4.8183 | 5.7944 | 2.4794 | 4.5060 | 2.4684 | 4.2863 | 6.4051 | 4.9419 | 6.1781 | 4.7217 | 5.6935 | 6.3955 | 5.4589 | H17 | 2.1502 | 5.9301 | 5.4628 | 7.4227 | 1.0845 | 6.9160 | 3.3916 | 2.1503 | 3.8852 | 6.0918 | 7.0513 | 3.3906 | 5.3916 | 6.1093 | 2.4794 | 5.7944 | 7.4973 | 4.2871 | 4.8996 | 8.3186 | 2.4793 | 7.7234 | 4.2863 | 5.9653 | 5.8726 | 5.8694 | 7.1676 | H18 | 5.9301 | 2.1502 | 3.3916 | 2.1503 | 6.9160 | 1.0845 | 5.4628 | 7.4227 | 6.0918 | 3.8852 | 3.3906 | 7.0513 | 6.1093 | 5.3916 | 5.7944 | 2.4794 | 7.4973 | 4.8996 | 4.2871 | 2.4793 | 8.3186 | 4.2863 | 7.7234 | 5.8726 | 5.9653 | 7.1676 | 5.8694 | H19 | 2.1474 | 3.8692 | 3.3809 | 3.9373 | 3.3906 | 4.1274 | 1.0857 | 3.8584 | 2.1448 | 3.1531 | 3.4575 | 3.3800 | 2.7230 | 3.4942 | 2.4684 | 4.5060 | 4.2871 | 4.8996 | 3.7324 | 4.6138 | 4.9432 | 3.8699 | 4.2778 | 4.1536 | 2.4424 | 3.6714 | 4.3001 | H20 | 3.8692 | 2.1474 | 1.0857 | 3.8584 | 4.1274 | 3.3906 | 3.3809 | 3.9373 | 3.1531 | 2.1448 | 3.3800 | 3.4575 | 3.4942 | 2.7230 | 4.5060 | 2.4684 | 4.8996 | 4.2871 | 3.7324 | 4.9432 | 4.6138 | 4.2778 | 3.8699 | 2.4424 | 4.1536 | 4.3001 | 3.6714 | H21 | 6.3689 | 3.3868 | 3.8576 | 1.0849 | 7.5060 | 2.1496 | 5.4311 | 7.8061 | 5.8341 | 3.4004 | 2.1460 | 7.0580 | 5.3106 | 4.6639 | 6.4051 | 4.2863 | 8.3186 | 2.4793 | 4.6138 | 4.9432 | 8.7990 | 2.4684 | 7.5943 | 5.4873 | 4.8405 | 6.2598 | 4.7486 | H22 | 3.3868 | 6.3689 | 5.4311 | 7.8061 | 2.1496 | 7.5060 | 3.8576 | 1.0849 | 3.4004 | 5.8341 | 7.0580 | 2.1460 | 4.6639 | 5.3106 | 4.2863 | 6.4051 | 2.4793 | 8.3186 | 4.9432 | 4.6138 | 8.7990 | 7.5943 | 2.4684 | 4.8405 | 5.4873 | 4.7486 | 6.2598 | H23 | 5.7650 | 3.8572 | 3.3812 | 2.1467 | 6.7283 | 3.3900 | 4.4952 | 6.6445 | 4.3617 | 2.1466 | 1.0867 | 5.5759 | 3.3481 | 2.7132 | 6.1781 | 4.9419 | 7.7234 | 4.2863 | 3.8699 | 4.2778 | 2.4684 | 7.5943 | 5.8713 | 3.7081 | 2.8847 | 4.0992 | 2.4950 | H24 | 3.8572 | 5.7650 | 4.4952 | 6.6445 | 3.3900 | 6.7283 | 3.3812 | 2.1467 | 2.1466 | 4.3617 | 5.5759 | 1.0867 | 2.7132 | 3.3481 | 4.9419 | 6.1781 | 4.2863 | 7.7234 | 4.2778 | 3.8699 | 7.5943 | 2.4684 | 5.8713 | 2.8847 | 3.7081 | 2.4950 | 4.0992 | H25 | 4.7929 | 4.0336 | 2.6596 | 4.5442 | 4.9744 | 4.8070 | 3.8037 | 4.2337 | 2.7662 | 2.1444 | 3.3819 | 3.0703 | 2.1632 | 1.0953 | 5.6935 | 4.7217 | 5.9653 | 5.8726 | 4.1536 | 2.4424 | 5.4873 | 4.8405 | 3.7081 | 2.8847 | 3.0606 | 2.4921 | 1.7626 | H26 | 4.0336 | 4.7929 | 3.8037 | 4.2337 | 4.8070 | 4.9744 | 2.6596 | 4.5442 | 2.1444 | 2.7662 | 3.0703 | 3.3819 | 1.0953 | 2.1632 | 4.7217 | 5.6935 | 5.8726 | 5.9653 | 2.4424 | 4.1536 | 4.8405 | 5.4873 | 2.8847 | 3.7081 | 3.0606 | 1.7626 | 2.4921 | H27 | 4.5240 | 5.6102 | 4.3457 | 5.5228 | 4.8041 | 6.1109 | 3.3577 | 4.0504 | 2.1437 | 3.4645 | 4.2319 | 2.6867 | 1.0953 | 2.1610 | 5.4589 | 6.3955 | 5.8694 | 7.1676 | 3.6714 | 4.3001 | 6.2598 | 4.7486 | 4.0992 | 2.4950 | 2.4921 | 1.7626 | 2.4329 | H28 | 5.6102 | 4.5240 | 3.3577 | 4.0504 | 6.1109 | 4.8041 | 4.3457 | 5.5228 | 3.4645 | 2.1437 | 2.6867 | 4.2319 | 2.1610 | 1.0953 | 6.3955 | 5.4589 | 7.1676 | 5.8694 | 4.3001 | 3.6714 | 4.7486 | 6.2598 | 2.4950 | 4.0992 | 1.7626 | 2.4921 | 2.4329 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | C8 | 119.573 | C1 | C5 | H17 | 120.235 | |
C1 | C7 | C9 | 120.816 | C1 | C7 | H19 | 119.917 | |
C2 | C3 | C10 | 120.816 | C2 | C3 | H20 | 119.917 | |
C2 | C6 | C4 | 119.573 | C2 | C6 | H18 | 120.235 | |
C3 | C2 | C6 | 120.158 | C3 | C2 | H16 | 119.740 | |
C3 | C10 | C11 | 118.500 | C3 | C10 | C14 | 121.003 | |
C4 | C6 | H18 | 120.192 | C4 | C11 | C10 | 120.917 | |
C4 | C11 | H23 | 119.775 | C5 | C1 | C7 | 120.158 | |
C5 | C1 | H15 | 120.102 | C5 | C8 | C12 | 120.037 | |
C5 | C8 | H22 | 120.106 | C6 | C2 | H16 | 120.102 | |
C6 | C4 | C11 | 120.037 | C6 | C4 | H21 | 120.106 | |
C7 | C1 | H15 | 119.740 | C7 | C9 | C12 | 118.500 | |
C7 | C9 | C13 | 121.003 | C8 | C5 | H17 | 120.192 | |
C8 | C12 | C9 | 120.917 | C8 | C12 | H24 | 119.775 | |
C9 | C7 | H19 | 119.261 | C9 | C12 | H24 | 119.308 | |
C9 | C13 | C14 | 112.371 | C9 | C13 | H26 | 109.940 | |
C9 | C13 | H27 | 109.887 | C10 | C3 | H20 | 119.261 | |
C10 | C11 | H23 | 119.308 | C10 | C14 | C13 | 112.371 | |
C10 | C14 | H25 | 109.940 | C10 | C14 | H28 | 109.887 | |
C11 | C4 | H21 | 119.857 | C11 | C10 | C14 | 120.432 | |
C12 | C8 | H22 | 119.857 | C12 | C9 | C13 | 120.432 | |
C13 | C14 | H25 | 108.757 | C13 | C14 | H28 | 108.590 | |
C14 | C13 | H26 | 108.757 | C14 | C13 | H27 | 108.590 | |
H25 | C14 | H28 | 107.144 | H26 | C13 | H27 | 107.144 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.126 | |||
2 | C | -0.126 | |||
3 | C | -0.201 | |||
4 | C | -0.127 | |||
5 | C | -0.151 | |||
6 | C | -0.151 | |||
7 | C | -0.201 | |||
8 | C | -0.127 | |||
9 | C | 0.289 | |||
10 | C | 0.289 | |||
11 | C | -0.212 | |||
12 | C | -0.212 | |||
13 | C | -0.339 | |||
14 | C | -0.339 | |||
15 | H | 0.126 | |||
16 | H | 0.126 | |||
17 | H | 0.125 | |||
18 | H | 0.125 | |||
19 | H | 0.126 | |||
20 | H | 0.126 | |||
21 | H | 0.125 | |||
22 | H | 0.125 | |||
23 | H | 0.116 | |||
24 | H | 0.116 | |||
25 | H | 0.126 | |||
26 | H | 0.126 | |||
27 | H | 0.125 | |||
28 | H | 0.125 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.213 | 0.213 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.181 | -0.751 | 0.000 |
y | -0.751 | 24.849 | 0.000 |
z | 0.000 | 0.000 | 22.351 |
<r2> | 798.453 |
---|---|
(<r2>)1/2 | 28.257 |