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 | -233.262622 |
Energy at 298.15K | -233.271490 |
HF Energy | -233.262622 |
Nuclear repulsion energy | 223.803552 |
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 | 3131 | 3106 | 11.27 | |||
2 | A | 3129 | 3104 | 47.61 | |||
3 | A | 3106 | 3081 | 15.44 | |||
4 | A | 3100 | 3075 | 19.27 | |||
5 | A | 3085 | 3060 | 18.40 | |||
6 | A | 3049 | 3025 | 26.82 | |||
7 | A | 2958 | 2934 | 30.86 | |||
8 | A | 2935 | 2911 | 54.47 | |||
9 | A | 1617 | 1604 | 3.18 | |||
10 | A | 1473 | 1461 | 1.08 | |||
11 | A | 1460 | 1448 | 0.97 | |||
12 | A | 1360 | 1349 | 1.96 | |||
13 | A | 1337 | 1326 | 0.53 | |||
14 | A | 1283 | 1273 | 0.34 | |||
15 | A | 1277 | 1266 | 0.20 | |||
16 | A | 1179 | 1169 | 2.13 | |||
17 | A | 1158 | 1148 | 1.36 | |||
18 | A | 1110 | 1101 | 0.26 | |||
19 | A | 1075 | 1066 | 0.24 | |||
20 | A | 1060 | 1051 | 0.80 | |||
21 | A | 1047 | 1038 | 3.56 | |||
22 | A | 1025 | 1017 | 8.22 | |||
23 | A | 986 | 978 | 2.78 | |||
24 | A | 957 | 950 | 0.13 | |||
25 | A | 918 | 911 | 2.18 | |||
26 | A | 906 | 899 | 0.95 | |||
27 | A | 899 | 891 | 8.31 | |||
28 | A | 862 | 855 | 0.99 | |||
29 | A | 786 | 780 | 6.85 | |||
30 | A | 751 | 745 | 8.73 | |||
31 | A | 742 | 736 | 0.53 | |||
32 | A | 710 | 704 | 29.36 | |||
33 | A | 660 | 654 | 1.47 | |||
34 | A | 470 | 466 | 4.53 | |||
35 | A | 346 | 343 | 0.75 | |||
36 | A | 277 | 275 | 0.22 |
A | B | C |
---|---|---|
0.20760 | 0.14735 | 0.10465 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.660 | -0.769 | -0.408 |
C2 | -0.789 | -1.164 | -0.032 |
C3 | 0.714 | 0.764 | -0.428 |
C4 | 1.481 | -0.025 | 0.625 |
C5 | -1.489 | 0.170 | 0.207 |
C6 | -0.674 | 1.215 | -0.048 |
H7 | 1.175 | -1.380 | -1.154 |
H8 | -1.284 | -1.749 | -0.833 |
H9 | -0.819 | -1.803 | 0.873 |
H10 | 1.267 | 1.341 | -1.178 |
H11 | 1.141 | 0.014 | 1.667 |
H12 | 2.574 | -0.076 | 0.546 |
H13 | -2.528 | 0.231 | 0.545 |
H14 | -0.940 | 2.272 | 0.038 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5480 | 1.5340 | 1.5146 | 2.4237 | 2.4172 | 1.0938 | 2.2183 | 2.2126 | 2.3270 | 2.2690 | 2.2485 | 3.4739 | 3.4647 | C2 | 1.5480 | 2.4767 | 2.6237 | 1.5248 | 2.3818 | 2.2727 | 1.1084 | 1.1082 | 3.4377 | 2.8283 | 3.5821 | 2.3027 | 3.4401 | C3 | 1.5340 | 2.4767 | 1.5230 | 2.3685 | 1.5080 | 2.3099 | 3.2363 | 3.2611 | 1.0961 | 2.2664 | 2.2619 | 3.4268 | 2.2863 | C4 | 1.5146 | 2.6237 | 1.5230 | 3.0055 | 2.5752 | 2.2569 | 3.5701 | 2.9182 | 2.2720 | 1.0972 | 1.0972 | 4.0181 | 3.3883 | C5 | 2.4237 | 1.5248 | 2.3685 | 3.0055 | 1.3499 | 3.3691 | 2.1919 | 2.1872 | 3.2996 | 3.0120 | 4.0847 | 1.0946 | 2.1796 | C6 | 2.4172 | 2.3818 | 1.5080 | 2.5752 | 1.3499 | 3.3729 | 3.1267 | 3.1588 | 2.2498 | 2.7706 | 3.5452 | 2.1814 | 1.0935 | H7 | 1.0938 | 2.2727 | 2.3099 | 2.2569 | 3.3691 | 3.3729 | 2.5079 | 2.8748 | 2.7225 | 3.1467 | 2.5589 | 4.3814 | 4.3854 | H8 | 2.2183 | 1.1084 | 3.2363 | 3.5701 | 2.1919 | 3.1267 | 2.5079 | 1.7684 | 4.0224 | 3.9036 | 4.4260 | 2.7141 | 4.1290 | H9 | 2.2126 | 1.1082 | 3.2611 | 2.9182 | 2.1872 | 3.1588 | 2.8748 | 1.7684 | 4.2949 | 2.7882 | 3.8217 | 2.6768 | 4.1618 | H10 | 2.3270 | 3.4377 | 1.0961 | 2.2720 | 3.2996 | 2.2498 | 2.7225 | 4.0224 | 4.2949 | 3.1424 | 2.5866 | 4.3136 | 2.6866 | H11 | 2.2690 | 2.8283 | 2.2664 | 1.0972 | 3.0120 | 2.7706 | 3.1467 | 3.9036 | 2.7882 | 3.1424 | 1.8218 | 3.8428 | 3.4763 | H12 | 2.2485 | 3.5821 | 2.2619 | 1.0972 | 4.0847 | 3.5452 | 2.5589 | 4.4260 | 3.8217 | 2.5866 | 1.8218 | 5.1115 | 4.2569 | H13 | 3.4739 | 2.3027 | 3.4268 | 4.0181 | 1.0946 | 2.1814 | 4.3814 | 2.7141 | 2.6768 | 4.3136 | 3.8428 | 5.1115 | 2.6356 | H14 | 3.4647 | 3.4401 | 2.2863 | 3.3883 | 2.1796 | 1.0935 | 4.3854 | 4.1290 | 4.1618 | 2.6866 | 3.4763 | 4.2569 | 2.6356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 104.136 | C1 | C2 | H8 | 112.187 | |
C1 | C2 | H9 | 111.749 | C1 | C3 | C4 | 59.399 | |
C1 | C3 | C6 | 105.233 | C1 | C3 | H10 | 123.585 | |
C1 | C4 | C3 | 60.662 | C1 | C4 | H11 | 119.767 | |
C1 | C4 | H12 | 117.951 | C2 | C1 | C3 | 106.951 | |
C2 | C1 | C4 | 117.888 | C2 | C1 | H7 | 117.663 | |
C2 | C5 | C6 | 111.758 | C2 | C5 | H13 | 122.209 | |
C3 | C1 | C4 | 59.939 | C3 | C1 | H7 | 122.151 | |
C3 | C4 | H11 | 118.857 | C3 | C4 | H12 | 118.462 | |
C3 | C6 | C5 | 111.824 | C3 | C6 | H14 | 122.196 | |
C4 | C1 | H7 | 118.931 | C4 | C3 | C6 | 116.343 | |
C4 | C3 | H10 | 119.441 | C5 | C2 | H8 | 111.722 | |
C5 | C2 | H9 | 111.361 | C5 | C6 | H14 | 125.943 | |
C6 | C3 | H10 | 118.675 | C6 | C5 | H13 | 126.032 | |
H8 | C2 | H9 | 105.837 | H11 | C4 | H12 | 112.242 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.109 | |||
2 | C | -0.258 | |||
3 | C | -0.132 | |||
4 | C | -0.273 | |||
5 | C | -0.113 | |||
6 | C | -0.053 | |||
7 | H | 0.114 | |||
8 | H | 0.126 | |||
9 | H | 0.129 | |||
10 | H | 0.113 | |||
11 | H | 0.132 | |||
12 | H | 0.126 | |||
13 | H | 0.097 | |||
14 | H | 0.098 |
x | y | z | Total | |
---|---|---|---|---|
0.129 | -0.166 | -0.095 | 0.231 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.768 | 0.506 | -0.381 |
y | 0.506 | 9.037 | -0.087 |
z | -0.381 | -0.087 | 6.607 |
<r2> | 133.103 |
---|---|
(<r2>)1/2 | 11.537 |