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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -213.660887 |
Energy at 298.15K | -213.673474 |
HF Energy | -213.660887 |
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 | 3478 | 3409 | 1.77 | |||
2 | A | 3389 | 3322 | 5.43 | |||
3 | A | 3063 | 3003 | 45.10 | |||
4 | A | 3059 | 2999 | 45.28 | |||
5 | A | 3051 | 2991 | 82.93 | |||
6 | A | 3045 | 2985 | 12.16 | |||
7 | A | 3009 | 2950 | 43.68 | |||
8 | A | 2985 | 2926 | 37.91 | |||
9 | A | 2979 | 2921 | 12.69 | |||
10 | A | 2975 | 2917 | 34.87 | |||
11 | A | 2861 | 2805 | 92.58 | |||
12 | A | 1673 | 1641 | 25.27 | |||
13 | A | 1520 | 1490 | 11.34 | |||
14 | A | 1508 | 1478 | 2.74 | |||
15 | A | 1503 | 1473 | 1.20 | |||
16 | A | 1496 | 1467 | 1.84 | |||
17 | A | 1489 | 1460 | 1.25 | |||
18 | A | 1427 | 1399 | 10.93 | |||
19 | A | 1406 | 1379 | 1.17 | |||
20 | A | 1396 | 1369 | 4.44 | |||
21 | A | 1364 | 1337 | 3.18 | |||
22 | A | 1338 | 1312 | 0.33 | |||
23 | A | 1300 | 1275 | 8.50 | |||
24 | A | 1222 | 1198 | 0.34 | |||
25 | A | 1183 | 1159 | 3.06 | |||
26 | A | 1164 | 1141 | 4.83 | |||
27 | A | 1078 | 1057 | 1.57 | |||
28 | A | 1062 | 1041 | 9.96 | |||
29 | A | 960 | 941 | 0.28 | |||
30 | A | 934 | 915 | 33.64 | |||
31 | A | 926 | 908 | 8.85 | |||
32 | A | 916 | 898 | 15.44 | |||
33 | A | 853 | 836 | 85.80 | |||
34 | A | 787 | 772 | 2.40 | |||
35 | A | 477 | 467 | 7.39 | |||
36 | A | 413 | 405 | 0.68 | |||
37 | A | 363 | 356 | 0.77 | |||
38 | A | 283 | 277 | 30.20 | |||
39 | A | 266 | 261 | 2.76 | |||
40 | A | 236 | 232 | 15.54 | |||
41 | A | 217 | 213 | 11.10 | |||
42 | A | 106 | 104 | 4.61 |
A | B | C |
---|---|---|
0.24772 | 0.11462 | 0.08639 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.018 | -0.026 | -0.199 |
H2 | -2.816 | -0.595 | 0.095 |
H3 | -2.120 | 0.857 | 0.308 |
C4 | -0.776 | -0.687 | 0.237 |
H5 | -0.658 | -0.746 | 1.342 |
H6 | -0.811 | -1.726 | -0.129 |
C7 | 1.736 | -0.793 | 0.025 |
H8 | 1.880 | -0.813 | 1.117 |
H9 | 1.675 | -1.835 | -0.325 |
H10 | 2.633 | -0.339 | -0.421 |
C11 | 0.587 | 1.461 | 0.111 |
H12 | 1.499 | 1.928 | -0.289 |
H13 | -0.268 | 2.061 | -0.233 |
H14 | 0.636 | 1.525 | 1.211 |
C15 | 0.472 | -0.002 | -0.347 |
H16 | 0.357 | -0.009 | -1.444 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0227 | 1.0225 | 1.4735 | 2.1781 | 2.0861 | 3.8384 | 4.1892 | 4.1145 | 4.6675 | 3.0158 | 4.0249 | 2.7239 | 3.3819 | 2.4952 | 2.6820 | H2 | 1.0227 | 1.6236 | 2.0471 | 2.4971 | 2.3128 | 4.5567 | 4.8108 | 4.6778 | 5.4796 | 3.9758 | 5.0132 | 3.6948 | 4.2015 | 3.3705 | 3.5747 | H3 | 1.0225 | 1.6236 | 2.0482 | 2.4035 | 2.9279 | 4.2036 | 4.4096 | 4.6954 | 4.9552 | 2.7805 | 3.8212 | 2.2741 | 2.9761 | 2.8082 | 3.1547 | C4 | 1.4735 | 2.0471 | 2.0482 | 1.1130 | 1.1016 | 2.5230 | 2.8007 | 2.7640 | 3.4895 | 2.5473 | 3.5063 | 2.8338 | 2.7990 | 1.5394 | 2.1377 | H5 | 2.1781 | 2.4971 | 2.4035 | 1.1130 | 1.7743 | 2.7328 | 2.5487 | 3.0672 | 3.7558 | 2.8171 | 3.8035 | 3.2419 | 2.6166 | 2.1648 | 3.0557 | H6 | 2.0861 | 2.3128 | 2.9279 | 1.1016 | 1.7743 | 2.7165 | 3.1027 | 2.4958 | 3.7243 | 3.4882 | 4.3259 | 3.8266 | 3.8019 | 2.1602 | 2.4576 | C7 | 3.8384 | 4.5567 | 4.2036 | 2.5230 | 2.7328 | 2.7165 | 1.1021 | 1.1008 | 1.1001 | 2.5319 | 2.7501 | 3.4969 | 2.8269 | 1.5369 | 2.1622 | H8 | 4.1892 | 4.8108 | 4.4096 | 2.8007 | 2.5487 | 3.1027 | 1.1021 | 1.7794 | 1.7771 | 2.8031 | 3.1050 | 3.8337 | 2.6501 | 2.1876 | 3.0868 | H9 | 4.1145 | 4.6778 | 4.6954 | 2.7640 | 3.0672 | 2.4958 | 1.1008 | 1.7794 | 1.7796 | 3.4987 | 3.7681 | 4.3547 | 3.8379 | 2.1929 | 2.5151 | H10 | 4.6675 | 5.4796 | 4.9552 | 3.4895 | 3.7558 | 3.7243 | 1.1001 | 1.7771 | 1.7796 | 2.7770 | 2.5389 | 3.7700 | 3.1824 | 2.1884 | 2.5178 | C11 | 3.0158 | 3.9758 | 2.7805 | 2.5473 | 2.8171 | 3.4882 | 2.5319 | 2.8031 | 3.4987 | 2.7770 | 1.1003 | 1.0995 | 1.1029 | 1.5374 | 2.1527 | H12 | 4.0249 | 5.0132 | 3.8212 | 3.5063 | 3.8035 | 4.3259 | 2.7501 | 3.1050 | 3.7681 | 2.5389 | 1.1003 | 1.7728 | 1.7776 | 2.1870 | 2.5282 | H13 | 2.7239 | 3.6948 | 2.2741 | 2.8338 | 3.2419 | 3.8266 | 3.4969 | 3.8337 | 4.3547 | 3.7700 | 1.0995 | 1.7728 | 1.7859 | 2.1944 | 2.4784 | H14 | 3.3819 | 4.2015 | 2.9761 | 2.7990 | 2.6166 | 3.8019 | 2.8269 | 2.6501 | 3.8379 | 3.1824 | 1.1029 | 1.7776 | 1.7859 | 2.1878 | 3.0793 | C15 | 2.4952 | 3.3705 | 2.8082 | 1.5394 | 2.1648 | 2.1602 | 1.5369 | 2.1876 | 2.1929 | 2.1884 | 1.5374 | 2.1870 | 2.1944 | 2.1878 | 1.1029 | H16 | 2.6820 | 3.5747 | 3.1547 | 2.1377 | 3.0557 | 2.4576 | 2.1622 | 3.0868 | 2.5151 | 2.5178 | 2.1527 | 2.5282 | 2.4784 | 3.0793 | 1.1029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C4 | H5 | 113.887 | N1 | C4 | H6 | 107.054 | |
N1 | C4 | C15 | 112.291 | H2 | N1 | H3 | 105.301 | |
H2 | N1 | C4 | 109.328 | H3 | N1 | C4 | 109.229 | |
C4 | C15 | C7 | 110.308 | C4 | C15 | C11 | 112.064 | |
C4 | C15 | H16 | 106.707 | H5 | C4 | H6 | 106.321 | |
H5 | C4 | C15 | 108.391 | H6 | C4 | C15 | 108.608 | |
C7 | C15 | C11 | 110.896 | C7 | C15 | H16 | 108.692 | |
H8 | C7 | H9 | 107.706 | H8 | C7 | H10 | 107.552 | |
H8 | C7 | C15 | 110.889 | H9 | C7 | H10 | 107.819 | |
H9 | C7 | C15 | 111.467 | H10 | C7 | C15 | 111.232 | |
C11 | C15 | H16 | 108.002 | H12 | C11 | H13 | 107.278 | |
H12 | C11 | H14 | 107.503 | H12 | C11 | C15 | 111.011 | |
H13 | C11 | H14 | 108.389 | H13 | C11 | C15 | 111.651 | |
H14 | C11 | C15 | 110.835 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.710 | |||
2 | H | 0.294 | |||
3 | H | 0.295 | |||
4 | C | -0.149 | |||
5 | H | 0.108 | |||
6 | H | 0.139 | |||
7 | C | -0.457 | |||
8 | H | 0.141 | |||
9 | H | 0.144 | |||
10 | H | 0.146 | |||
11 | C | -0.466 | |||
12 | H | 0.147 | |||
13 | H | 0.152 | |||
14 | H | 0.137 | |||
15 | C | -0.062 | |||
16 | H | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
-0.218 | -0.135 | 1.236 | 1.262 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.537 | -0.005 | -0.023 |
y | -0.005 | 7.806 | 0.015 |
z | -0.023 | 0.015 | 6.705 |
<r2> | 151.102 |
---|---|
(<r2>)1/2 | 12.292 |