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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -251.870974 |
Energy at 298.15K | -251.884515 |
Nuclear repulsion energy | 254.886201 |
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 | 3550 | 3379 | 0.50 | |||
2 | A | 3145 | 2993 | 74.75 | |||
3 | A | 3122 | 2971 | 11.99 | |||
4 | A | 3092 | 2943 | 42.90 | |||
5 | A | 3072 | 2924 | 33.96 | |||
6 | A | 2954 | 2812 | 71.15 | |||
7 | A | 1671 | 1590 | 43.30 | |||
8 | A | 1531 | 1458 | 3.07 | |||
9 | A | 1505 | 1433 | 5.75 | |||
10 | A | 1414 | 1346 | 30.48 | |||
11 | A | 1342 | 1278 | 0.25 | |||
12 | A | 1318 | 1254 | 0.61 | |||
13 | A | 1252 | 1192 | 1.91 | |||
14 | A | 1209 | 1151 | 1.86 | |||
15 | A | 1141 | 1086 | 13.87 | |||
16 | A | 1071 | 1020 | 0.19 | |||
17 | A | 995 | 947 | 7.82 | |||
18 | A | 916 | 872 | 6.82 | |||
19 | A | 897 | 854 | 6.96 | |||
20 | A | 842 | 801 | 125.54 | |||
21 | A | 767 | 730 | 0.64 | |||
22 | A | 544 | 518 | 3.71 | |||
23 | A | 463 | 441 | 10.24 | |||
24 | A | 185 | 176 | 1.20 | |||
25 | A | 3642 | 3466 | 1.73 | |||
26 | A | 3128 | 2977 | 7.19 | |||
27 | A | 3114 | 2964 | 36.13 | |||
28 | A | 3079 | 2930 | 34.39 | |||
29 | A | 3068 | 2920 | 32.61 | |||
30 | A | 1503 | 1431 | 4.51 | |||
31 | A | 1490 | 1418 | 0.14 | |||
32 | A | 1400 | 1333 | 1.22 | |||
33 | A | 1341 | 1276 | 0.59 | |||
34 | A | 1307 | 1244 | 0.10 | |||
35 | A | 1284 | 1222 | 0.74 | |||
36 | A | 1228 | 1169 | 0.41 | |||
37 | A | 1206 | 1148 | 0.64 | |||
38 | A | 1048 | 998 | 0.26 | |||
39 | A | 988 | 940 | 0.00 | |||
40 | A | 961 | 915 | 3.97 | |||
41 | A | 828 | 788 | 0.02 | |||
42 | A | 634 | 604 | 0.04 | |||
43 | A | 355 | 338 | 11.24 | |||
44 | A | 238 | 227 | 35.27 | |||
45 | A | 50 | 48 | 0.09 |
A | B | C |
---|---|---|
0.21356 | 0.10048 | 0.07505 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.012 | 1.894 | 0.000 |
C2 | 0.000 | 0.848 | 0.000 |
H3 | 1.030 | 1.250 | 0.000 |
H4 | -0.917 | 2.490 | 0.815 |
H5 | -0.917 | 2.490 | -0.815 |
C6 | 0.652 | -1.352 | 0.776 |
C7 | 0.652 | -1.352 | -0.776 |
C8 | -0.142 | -0.102 | -1.189 |
C9 | -0.142 | -0.102 | 1.189 |
H10 | 0.211 | -2.263 | -1.191 |
H11 | 0.211 | -2.263 | 1.191 |
H12 | 1.676 | -1.301 | 1.157 |
H13 | 1.676 | -1.301 | -1.157 |
H14 | -1.207 | -0.332 | -1.305 |
H15 | -1.207 | -0.332 | 1.305 |
H16 | 0.206 | 0.333 | -2.132 |
H17 | 0.206 | 0.333 | 2.132 |
N1 | C2 | H3 | H4 | H5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4558 | 2.1410 | 1.0138 | 1.0138 | 3.7295 | 3.7295 | 2.4810 | 2.4810 | 4.4940 | 4.4940 | 4.3326 | 4.3326 | 2.5882 | 2.5882 | 2.9094 | 2.9094 | C2 | 1.4558 | 1.1057 | 2.0499 | 2.0499 | 2.4220 | 2.4220 | 1.5283 | 1.5283 | 3.3372 | 3.3372 | 2.9603 | 2.9603 | 2.1336 | 2.1336 | 2.2025 | 2.2025 | H3 | 2.1410 | 1.1057 | 2.4482 | 2.4482 | 2.7414 | 2.7414 | 2.1482 | 2.1482 | 3.7981 | 3.7981 | 2.8741 | 2.8741 | 3.0350 | 3.0350 | 2.4624 | 2.4624 | H4 | 1.0138 | 2.0499 | 2.4482 | 1.6305 | 4.1499 | 4.4445 | 3.3667 | 2.7308 | 5.2805 | 4.8990 | 4.6054 | 4.9982 | 3.5415 | 2.8789 | 3.8206 | 2.7652 | H5 | 1.0138 | 2.0499 | 2.4482 | 1.6305 | 4.4445 | 4.1499 | 2.7308 | 3.3667 | 4.8990 | 5.2805 | 4.9982 | 4.6054 | 2.8789 | 3.5415 | 2.7652 | 3.8206 | C6 | 3.7295 | 2.4220 | 2.7414 | 4.1499 | 4.4445 | 1.5530 | 2.4609 | 1.5372 | 2.2119 | 1.0930 | 1.0941 | 2.1886 | 2.9709 | 2.1850 | 3.3903 | 2.2076 | C7 | 3.7295 | 2.4220 | 2.7414 | 4.4445 | 4.1499 | 1.5530 | 1.5372 | 2.4609 | 1.0930 | 2.2119 | 2.1886 | 1.0941 | 2.1850 | 2.9709 | 2.2076 | 3.3903 | C8 | 2.4810 | 1.5283 | 2.1482 | 3.3667 | 2.7308 | 2.4609 | 1.5372 | 2.3780 | 2.1895 | 3.2337 | 3.2010 | 2.1782 | 1.0960 | 2.7214 | 1.0948 | 3.3670 | C9 | 2.4810 | 1.5283 | 2.1482 | 2.7308 | 3.3667 | 1.5372 | 2.4609 | 2.3780 | 3.2337 | 2.1895 | 2.1782 | 3.2010 | 2.7214 | 1.0960 | 3.3670 | 1.0948 | H10 | 4.4940 | 3.3372 | 3.7981 | 5.2805 | 4.8990 | 2.2119 | 1.0930 | 2.1895 | 3.2337 | 2.3813 | 2.9294 | 1.7528 | 2.3984 | 3.4591 | 2.7608 | 4.2159 | H11 | 4.4940 | 3.3372 | 3.7981 | 4.8990 | 5.2805 | 1.0930 | 2.2119 | 3.2337 | 2.1895 | 2.3813 | 1.7528 | 2.9294 | 3.4591 | 2.3984 | 4.2159 | 2.7608 | H12 | 4.3326 | 2.9603 | 2.8741 | 4.6054 | 4.9982 | 1.0941 | 2.1886 | 3.2010 | 2.1782 | 2.9294 | 1.7528 | 2.3136 | 3.9129 | 3.0454 | 3.9552 | 2.4042 | H13 | 4.3326 | 2.9603 | 2.8741 | 4.9982 | 4.6054 | 2.1886 | 1.0941 | 2.1782 | 3.2010 | 1.7528 | 2.9294 | 2.3136 | 3.0454 | 3.9129 | 2.4042 | 3.9552 | H14 | 2.5882 | 2.1336 | 3.0350 | 3.5415 | 2.8789 | 2.9709 | 2.1850 | 1.0960 | 2.7214 | 2.3984 | 3.4591 | 3.9129 | 3.0454 | 2.6091 | 1.7674 | 3.7745 | H15 | 2.5882 | 2.1336 | 3.0350 | 2.8789 | 3.5415 | 2.1850 | 2.9709 | 2.7214 | 1.0960 | 3.4591 | 2.3984 | 3.0454 | 3.9129 | 2.6091 | 3.7745 | 1.7674 | H16 | 2.9094 | 2.2025 | 2.4624 | 3.8206 | 2.7652 | 3.3903 | 2.2076 | 1.0948 | 3.3670 | 2.7608 | 4.2159 | 3.9552 | 2.4042 | 1.7674 | 3.7745 | 4.2631 | H17 | 2.9094 | 2.2025 | 2.4624 | 2.7652 | 3.8206 | 2.2076 | 3.3903 | 3.3670 | 1.0948 | 4.2159 | 2.7608 | 2.4042 | 3.9552 | 3.7745 | 1.7674 | 4.2631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H3 | 112.696 | N1 | C2 | C8 | 112.468 | |
N1 | C2 | C9 | 112.468 | C2 | N1 | H4 | 110.944 | |
C2 | N1 | H5 | 110.944 | C2 | C8 | C7 | 104.388 | |
C2 | C8 | H14 | 107.640 | C2 | C8 | H16 | 113.175 | |
C2 | C9 | C6 | 104.388 | C2 | C9 | H15 | 107.640 | |
C2 | C9 | H17 | 113.175 | H3 | C2 | C8 | 108.214 | |
H3 | C2 | C9 | 108.214 | H4 | N1 | H5 | 107.049 | |
C6 | C7 | C8 | 105.568 | C6 | C7 | H10 | 112.268 | |
C6 | C7 | H13 | 110.340 | C6 | C9 | H15 | 111.048 | |
C6 | C9 | H17 | 112.946 | C7 | C6 | C9 | 105.568 | |
C7 | C6 | H11 | 112.268 | C7 | C6 | H12 | 110.340 | |
C7 | C8 | H14 | 111.048 | C7 | C8 | H16 | 112.946 | |
C8 | C2 | C9 | 102.157 | C8 | C7 | H10 | 111.591 | |
C8 | C7 | H13 | 110.613 | C9 | C6 | H11 | 111.591 | |
C9 | C6 | H12 | 110.613 | H10 | C7 | H13 | 106.531 | |
H11 | C6 | H12 | 106.531 | H14 | C8 | H16 | 107.560 | |
H15 | C9 | H17 | 107.560 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.588 | |||
2 | C | -0.081 | |||
3 | H | 0.147 | |||
4 | H | 0.290 | |||
5 | H | 0.290 | |||
6 | C | -0.377 | |||
7 | C | -0.377 | |||
8 | C | -0.324 | |||
9 | C | -0.324 | |||
10 | H | 0.165 | |||
11 | H | 0.165 | |||
12 | H | 0.166 | |||
13 | H | 0.166 | |||
14 | H | 0.184 | |||
15 | H | 0.184 | |||
16 | H | 0.156 | |||
17 | H | 0.156 |
x | y | z | Total | |
---|---|---|---|---|
1.151 | 0.624 | 0.000 | 1.309 | |
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> | 171.228 |
---|---|
(<r2>)1/2 | 13.085 |